(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide

C19H27N3O2 — CID 98203018

IUPAC(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCC(C)Oc1cccc(CNC(=O)N2CC[C@H](N3CC=CC3)C2)c1
InChIInChI=1S/C19H27N3O2/c1-15(2)24-18-7-5-6-16(12-18)13-20-19(23)22-11-8-17(14-22)21-9-3-4-10-21/h3-7,12,15,17H,8-11,13-14H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyVOQFFXGQXDSDGE-KRWDZBQOSA-N
MW329.44 g/mol
LogP2.63
Rot. Bonds5

About (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide

(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 98203018) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID98203018
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCC(C)Oc1cccc(CNC(=O)N2CC[C@H](N3CC=CC3)C2)c1
InChIInChI=1S/C19H27N3O2/c1-15(2)24-18-7-5-6-16(12-18)13-20-19(23)22-11-8-17(14-22)21-9-3-4-10-21/h3-7,12,15,17H,8-11,13-14H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyVOQFFXGQXDSDGE-KRWDZBQOSA-N
XLogP2.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111509057
(1R,2R,3S)-2,3-dimethyl-1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-1,4-thiazinane-4-carboxamide
CID 98772351
N-(3-chloro-2-propan-2-yloxyphenyl)-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 71870273
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[(3S)-3-phenylbutyl]pyrrolidine-1-carboxamide
CID 98203455
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727496
N-[(3-cyclopentyloxyphenyl)methyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide
CID 84591482
2-[3-[[[[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111997329
(3R)-N-[(2-cyclobutyloxyphenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 98203831
9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 136529481
(2R,6R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 94387178
1-[1-(2-methylpropyl)piperidin-4-yl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 51122734
ethyl 4-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329897

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide (CID 98203018) is (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide is CC(C)Oc1cccc(CNC(=O)N2CC[C@H](N3CC=CC3)C2)c1.
What is the InChIKey of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is VOQFFXGQXDSDGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-15(2)24-18-7-5-6-16(12-18)13-20-19(23)22-11-8-17(14-22)21-9-3-4-10-21/h3-7,12,15,17H,8-11,13-14H2,1-2H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide?
(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 98203018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).