ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate

C16H21ClN2O2 — CID 125441404

IUPACethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NC2(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C16H21ClN2O2/c1-2-21-15(20)19-9-6-14(11-19)18-16(7-8-16)12-4-3-5-13(17)10-12/h3-5,10,14,18H,2,6-9,11H2,1H3/t14-/m0/s1
InChIKeyRNDOPNHYMIOWGX-AWEZNQCLSA-N
MW308.81 g/mol
LogP3.15
Rot. Bonds4

About ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate (PubChem CID 125441404) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
PubChem CID125441404
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Nameethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NC2(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C16H21ClN2O2/c1-2-21-15(20)19-9-6-14(11-19)18-16(7-8-16)12-4-3-5-13(17)10-12/h3-5,10,14,18H,2,6-9,11H2,1H3/t14-/m0/s1
InChIKeyRNDOPNHYMIOWGX-AWEZNQCLSA-N
XLogP3.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Isopropyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578371
tert-butyl N-(2-amino-1-(3-chlorophenyl)ethyl)carbamate
CID 56686932
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
ethyl [(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]carbamate
CID 56711549
ethyl ((3S,5S)-5-{[(3-chlorobenzyl)amino]carbonyl}-1-methylpyrrolidin-3-yl)carbamate
CID 56712035
methyl N-[4-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-oxobutyl]carbamate
CID 72003913
Methyl N-(2-amino-2-methylpropyl)-N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]carbamate
CID 163218525
Methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-{[(2S)-pyrrolidin-2-yl]methyl}carbamate
CID 163218540
Tert-butyl 2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 45839799
(3-methyloxetan-3-yl)methyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 6733814
N-[(3-chlorophenyl)methyl]-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide
CID 124758966
ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
CID 125440414

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate (CID 125441404) is ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](NC2(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RNDOPNHYMIOWGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-2-21-15(20)19-9-6-14(11-19)18-16(7-8-16)12-4-3-5-13(17)10-12/h3-5,10,14,18H,2,6-9,11H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 308.81 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 125441404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).