methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate

C31H34N2O3 — CID 145121624

IUPACmethyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC(N2CCCCc3ccccc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O3/c1-31(30(35)36-2)21-26(32-20-12-11-14-23-13-9-10-19-27(23)32)22-33(31)29(34)28(24-15-5-3-6-16-24)25-17-7-4-8-18-25/h3-10,13,15-19,26,28H,11-12,14,20-22H2,1-2H3/t26?,31-/m0/s1
InChIKeyFWQHVZQTQVYVLJ-VXPBITRUSA-N
MW482.62 g/mol
LogP5.19
Rot. Bonds5

About methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate

methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate (PubChem CID 145121624) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate
PubChem CID145121624
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Namemethyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC(N2CCCCc3ccccc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O3/c1-31(30(35)36-2)21-26(32-20-12-11-14-23-13-9-10-19-27(23)32)22-33(31)29(34)28(24-15-5-3-6-16-24)25-17-7-4-8-18-25/h3-10,13,15-19,26,28H,11-12,14,20-22H2,1-2H3/t26?,31-/m0/s1
InChIKeyFWQHVZQTQVYVLJ-VXPBITRUSA-N
XLogP5.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
CID 145121585
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
3-(3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylic acid
CID 67493051
N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 145121575
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
dimethyl (2R,6R)-2,6-dimethyl-1-(1-phenylethoxy)piperidine-2,6-dicarboxylate
CID 101274504
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
CID 103498667
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
methyl 1-[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]-4-phenylpiperidine-4-carboxylate
CID 56540269
methyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 110818280

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate (CID 145121624) is methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(C)CC(N2CCCCc3ccccc32)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate?
The InChIKey is FWQHVZQTQVYVLJ-VXPBITRUSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-31(30(35)36-2)21-26(32-20-12-11-14-23-13-9-10-19-27(23)32)22-33(31)29(34)28(24-15-5-3-6-16-24)25-17-7-4-8-18-25/h3-10,13,15-19,26,28H,11-12,14,20-22H2,1-2H3/t26?,31-/m0/s1.
What are the key properties of methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 145121624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).