1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate

C20H27ClN2O4 — CID 170428833

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](N2CCCc3cc(Cl)ccc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClN2O4/c1-20(2,3)27-19(25)23-12-15(11-17(23)18(24)26-4)22-9-5-6-13-10-14(21)7-8-16(13)22/h7-8,10,15,17H,5-6,9,11-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyLZPRSMOKDCCPEM-DOTOQJQBSA-N
MW394.90 g/mol
LogP3.64
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 170428833) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID170428833
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](N2CCCc3cc(Cl)ccc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClN2O4/c1-20(2,3)27-19(25)23-12-15(11-17(23)18(24)26-4)22-9-5-6-13-10-14(21)7-8-16(13)22/h7-8,10,15,17H,5-6,9,11-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyLZPRSMOKDCCPEM-DOTOQJQBSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 170429079
tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate
CID 164871921
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746
tert-butyl (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate
CID 71199592
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 151902832
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 160578521

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate (CID 170428833) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](N2CCCc3cc(Cl)ccc32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is LZPRSMOKDCCPEM-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-20(2,3)27-19(25)23-12-15(11-17(23)18(24)26-4)22-9-5-6-13-10-14(21)7-8-16(13)22/h7-8,10,15,17H,5-6,9,11-12H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 394.90 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170428833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).