1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine

C44H64N4O9 — CID 160647933

IUPAC1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCOC(=O)[C@]1(C)CC(=O)CN1C(=O)OC(C)(C)C.COC(=O)[C@]1(C)C[C@H](N2CCCCc3ccccc32)CN1C(=O)OC(C)(C)C.c1ccc2c(c1)CCCCN2
InChIInChI=1S/C22H32N2O4.C12H19NO5.C10H13N/c1-21(2,3)28-20(26)24-15-17(14-22(24,4)19(25)27-5)23-13-9-8-11-16-10-6-7-12-18(16)23;1-11(2,3)18-10(16)13-7-8(14)6-12(13,4)9(15)17-5;1-2-7-10-9(5-1)6-3-4-8-11-10/h6-7,10,12,17H,8-9,11,13-15H2,1-5H3;6-7H2,1-5H3;1-2,5,7,11H,3-4,6,8H2/t17-,22-;12-;/m00./s1
InChIKeyRKAODCMNZJTNOM-TXDVQASDSA-N
MW793.01 g/mol
LogP7.33
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine

1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 160647933) has the molecular formula C44H64N4O9 and a molecular weight of 793.01 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID160647933
Molecular FormulaC44H64N4O9
Molecular Weight793.01 g/mol
Exact Mass792.47
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCOC(=O)[C@]1(C)CC(=O)CN1C(=O)OC(C)(C)C.COC(=O)[C@]1(C)C[C@H](N2CCCCc3ccccc32)CN1C(=O)OC(C)(C)C.c1ccc2c(c1)CCCCN2
InChIInChI=1S/C22H32N2O4.C12H19NO5.C10H13N/c1-21(2,3)28-20(26)24-15-17(14-22(24,4)19(25)27-5)23-13-9-8-11-16-10-6-7-12-18(16)23;1-11(2,3)18-10(16)13-7-8(14)6-12(13,4)9(15)17-5;1-2-7-10-9(5-1)6-3-4-8-11-10/h6-7,10,12,17H,8-9,11,13-15H2,1-5H3;6-7H2,1-5H3;1-2,5,7,11H,3-4,6,8H2/t17-,22-;12-;/m00./s1
InChIKeyRKAODCMNZJTNOM-TXDVQASDSA-N
XLogP7.33
TPSA144.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine with MolForge

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Related Compounds

methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate
CID 145121624
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67247695
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate
CID 171575125
bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 90781891
tert-butyl 12-oxo-1,11-diazaspiro[5.6]dodecane-1-carboxylate
CID 139383963
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
tert-butyl (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
tert-butyl (3R)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]piperidine-1-carboxylate
CID 124907780
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate
CID 71199592

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine (CID 160647933) is 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine is COC(=O)[C@]1(C)CC(=O)CN1C(=O)OC(C)(C)C.COC(=O)[C@]1(C)C[C@H](N2CCCCc3ccccc32)CN1C(=O)OC(C)(C)C.c1ccc2c(c1)CCCCN2.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is RKAODCMNZJTNOM-TXDVQASDSA-N. The full InChI is InChI=1S/C22H32N2O4.C12H19NO5.C10H13N/c1-21(2,3)28-20(26)24-15-17(14-22(24,4)19(25)27-5)23-13-9-8-11-16-10-6-7-12-18(16)23;1-11(2,3)18-10(16)13-7-8(14)6-12(13,4)9(15)17-5;1-2-7-10-9(5-1)6-3-4-8-11-10/h6-7,10,12,17H,8-9,11,13-15H2,1-5H3;6-7H2,1-5H3;1-2,5,7,11H,3-4,6,8H2/t17-,22-;12-;/m00./s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine?
1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 793.01 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-2-methyl-4-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-1,2-dicarboxylate;2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 160647933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).