methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate

C24H27ClN2O4 — CID 163365021

IUPACmethyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2(N3CC[C@@H](Oc4cccc(Cl)c4)C3)CC2)cc1
InChIInChI=1S/C24H27ClN2O4/c1-16(17-6-8-18(9-7-17)22(28)30-2)26-23(29)24(11-12-24)27-13-10-21(15-27)31-20-5-3-4-19(25)14-20/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,26,29)/t16-,21+/m0/s1
InChIKeyVUEXBQGCMAQPTP-HRAATJIYSA-N
MW442.94 g/mol
LogP3.99
Rot. Bonds7

About methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate (PubChem CID 163365021) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
PubChem CID163365021
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Namemethyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2(N3CC[C@@H](Oc4cccc(Cl)c4)C3)CC2)cc1
InChIInChI=1S/C24H27ClN2O4/c1-16(17-6-8-18(9-7-17)22(28)30-2)26-23(29)24(11-12-24)27-13-10-21(15-27)31-20-5-3-4-19(25)14-20/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,26,29)/t16-,21+/m0/s1
InChIKeyVUEXBQGCMAQPTP-HRAATJIYSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
CID 163365079
4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365184
4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364909
4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364948
4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365088
N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 174186354
methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
CID 166270839
N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 163364973
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69419054
1-[4-(3-chlorophenoxy)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 110611152
1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705467
4-(3-chlorophenoxy)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 110356943

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate (CID 163365021) is methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)C2(N3CC[C@@H](Oc4cccc(Cl)c4)C3)CC2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate?
The InChIKey is VUEXBQGCMAQPTP-HRAATJIYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-16(17-6-8-18(9-7-17)22(28)30-2)26-23(29)24(11-12-24)27-13-10-21(15-27)31-20-5-3-4-19(25)14-20/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,26,29)/t16-,21+/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate has a molecular weight of 442.94 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 163365021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).