(3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide

C20H27N3O2 — CID 99826625

IUPAC(3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
SMILESC#CCOc1ccccc1NC(=O)N1CC[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C20H27N3O2/c1-2-14-25-19-9-5-4-8-18(19)21-20(24)23-13-10-17(16-23)15-22-11-6-3-7-12-22/h1,4-5,8-9,17H,3,6-7,10-16H2,(H,21,24)/t17-/m0/s1
InChIKeyJGCNJQBMUONCRX-KRWDZBQOSA-N
MW341.45 g/mol
LogP3.04
Rot. Bonds5

About (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide

(3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 99826625) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID99826625
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
SMILESC#CCOc1ccccc1NC(=O)N1CC[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C20H27N3O2/c1-2-14-25-19-9-5-4-8-18(19)21-20(24)23-13-10-17(16-23)15-22-11-6-3-7-12-22/h1,4-5,8-9,17H,3,6-7,10-16H2,(H,21,24)/t17-/m0/s1
InChIKeyJGCNJQBMUONCRX-KRWDZBQOSA-N
XLogP3.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311
N-(2-fluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127859
(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide
CID 129433516
(3S)-N-(2-fluoro-6-methoxyphenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 99826576
(3R,4S)-3-methyl-4-morpholin-4-yl-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
CID 124620055
N-(4-acetamidophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 86800649
N-(2,5-dimethyl-4-pyridinyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146129975
4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 20907587
N-[2-(cyclopropylmethoxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111453701
1-[[2-(cyclopropylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122085447
2-(2-methoxyanilino)-1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 22677899
(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
CID 98197712

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide (CID 99826625) is (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide is C#CCOc1ccccc1NC(=O)N1CC[C@@H](CN2CCCCC2)C1.
What is the InChIKey of (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is JGCNJQBMUONCRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-14-25-19-9-5-4-8-18(19)21-20(24)23-13-10-17(16-23)15-22-11-6-3-7-12-22/h1,4-5,8-9,17H,3,6-7,10-16H2,(H,21,24)/t17-/m0/s1.
What are the key properties of (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide?
(3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 99826625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).