1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide

C19H27ClN2O3 — CID 131949171

IUPAC1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)N(CCCO)Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C19H27ClN2O3/c1-19(2,3)22-13-15(11-17(22)24)18(25)21(9-4-10-23)12-14-5-7-16(20)8-6-14/h5-8,15,23H,4,9-13H2,1-3H3
InChIKeyPXDAHIUQQTWBMV-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.70
Rot. Bonds6

About 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 131949171) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID131949171
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)N(CCCO)Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C19H27ClN2O3/c1-19(2,3)22-13-15(11-17(22)24)18(25)21(9-4-10-23)12-14-5-7-16(20)8-6-14/h5-8,15,23H,4,9-13H2,1-3H3
InChIKeyPXDAHIUQQTWBMV-UHFFFAOYSA-N
XLogP2.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97122756
cis-(1R,3S)-3-amino-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)cyclopentane-1-carboxamide
CID 133130182
trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
CID 91759896
(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 97196678
N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 72881657
N-(2-aminoethyl)-1-tert-butyl-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120885635
(3S)-N-benzyl-1-tert-butyl-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 9352300
(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide
CID 9352289
1-tert-butyl-N-ethyl-5-oxo-N-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxamide
CID 70767990
1-tert-butyl-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 131927694
1-tert-butyl-N-ethyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17081121
2-[(4-chlorophenyl)methyl-(1-methyl-2-oxopiperidine-4-carbonyl)amino]acetic acid
CID 119193545

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide (CID 131949171) is 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)N(CCCO)Cc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PXDAHIUQQTWBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-19(2,3)22-13-15(11-17(22)24)18(25)21(9-4-10-23)12-14-5-7-16(20)8-6-14/h5-8,15,23H,4,9-13H2,1-3H3.
What are the key properties of 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 366.89 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 131949171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).