3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea

C20H26ClN3O3 — CID 95758292

IUPAC3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(C[C@@H]1CCCO1)C(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H26ClN3O3/c1-3-9-24(14-17-5-4-11-27-17)20(25)22-16-8-10-23(13-16)18-12-15(21)6-7-19(18)26-2/h1,6-7,12,16-17H,4-5,8-11,13-14H2,2H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyMTAWASSWNSACBN-IRXDYDNUSA-N
MW391.90 g/mol
LogP2.75
Rot. Bonds6

About 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea

3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea (PubChem CID 95758292) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
PubChem CID95758292
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(C[C@@H]1CCCO1)C(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H26ClN3O3/c1-3-9-24(14-17-5-4-11-27-17)20(25)22-16-8-10-23(13-16)18-12-15(21)6-7-19(18)26-2/h1,6-7,12,16-17H,4-5,8-11,13-14H2,2H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyMTAWASSWNSACBN-IRXDYDNUSA-N
XLogP2.75
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea 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

3-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-(furan-2-ylmethyl)-1-prop-2-ynylurea
CID 95788733
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110922757
2-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119873204
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyclopropylmethylamino)acetamide
CID 119873197
3-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]butanamide
CID 119873215
(2R,6S)-N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 99819959
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944576
N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
CID 124605853
trans-(1S,2S)-2-amino-N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]cyclopentane-1-carboxamide
CID 125147471
4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133774
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119873218
(2S,4S)-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120635297

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The IUPAC name of 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea (CID 95758292) is 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The canonical SMILES for 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea is C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The InChIKey is MTAWASSWNSACBN-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-3-9-24(14-17-5-4-11-27-17)20(25)22-16-8-10-23(13-16)18-12-15(21)6-7-19(18)26-2/h1,6-7,12,16-17H,4-5,8-11,13-14H2,2H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea has a molecular weight of 391.90 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 95758292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).