tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C19H27ClN2O3 — CID 170429079

IUPACtert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCCc3cc(Cl)ccc32)C[C@H]1CO
InChIInChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(24)22-11-15(10-16(22)12-23)21-8-4-5-13-9-14(20)6-7-17(13)21/h6-7,9,15-16,23H,4-5,8,10-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyFEJRMMIOIBOONN-HOTGVXAUSA-N
MW366.89 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 170429079) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID170429079
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nametert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCCc3cc(Cl)ccc32)C[C@H]1CO
InChIInChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(24)22-11-15(10-16(22)12-23)21-8-4-5-13-9-14(20)6-7-17(13)21/h6-7,9,15-16,23H,4-5,8,10-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyFEJRMMIOIBOONN-HOTGVXAUSA-N
XLogP3.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate
CID 164871921
tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 174233727
tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 172597288
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
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 4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 170961392
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 170429079) is tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCCc3cc(Cl)ccc32)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FEJRMMIOIBOONN-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(24)22-11-15(10-16(22)12-23)21-8-4-5-13-9-14(20)6-7-17(13)21/h6-7,9,15-16,23H,4-5,8,10-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 366.89 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170429079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).