N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride

C13H19ClN2O3S — CID 120944233

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
SMILESCl.O=C(CCC(=O)c1cccs1)NCC1CNCC1O
InChIInChI=1S/C13H18N2O3S.ClH/c16-10(12-2-1-5-19-12)3-4-13(18)15-7-9-6-14-8-11(9)17;/h1-2,5,9,11,14,17H,3-4,6-8H2,(H,15,18);1H
InChIKeyUPSRZTVEKUTWLZ-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.83
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride (PubChem CID 120944233) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
PubChem CID120944233
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
SMILESCl.O=C(CCC(=O)c1cccs1)NCC1CNCC1O
InChIInChI=1S/C13H18N2O3S.ClH/c16-10(12-2-1-5-19-12)3-4-13(18)15-7-9-6-14-8-11(9)17;/h1-2,5,9,11,14,17H,3-4,6-8H2,(H,15,18);1H
InChIKeyUPSRZTVEKUTWLZ-UHFFFAOYSA-N
XLogP0.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120944367
N-[4-[(4-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 120946017
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-2-ylbutanamide
CID 2530381
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 120948573
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-thiophen-2-ylpropanamide
CID 120948169
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-[(2-phenylacetyl)amino]propanamide;hydrochloride
CID 120944089
N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
2-(azetidin-3-yl)-1-thiophen-2-ylethanone
CID 116582435
N-[2-(1-adamantyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26878730
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 120943463
3-(2-chlorophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;hydrochloride
CID 120944601

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride (CID 120944233) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride is Cl.O=C(CCC(=O)c1cccs1)NCC1CNCC1O.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride?
The InChIKey is UPSRZTVEKUTWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c16-10(12-2-1-5-19-12)3-4-13(18)15-7-9-6-14-8-11(9)17;/h1-2,5,9,11,14,17H,3-4,6-8H2,(H,15,18);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride is sourced from PubChem (CID 120944233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).