4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride

C20H30ClN3O3 — CID 119409881

IUPAC4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCCCCN1C(=O)CC(C(=O)N2CC[C@@H](N)C2)C1c1ccc(OC)cc1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-3-4-10-23-18(24)12-17(20(25)22-11-9-15(21)13-22)19(23)14-5-7-16(26-2)8-6-14;/h5-8,15,17,19H,3-4,9-13,21H2,1-2H3;1H/t15-,17?,19?;/m1./s1
InChIKeyUJXIXQWPOCUFJB-TZDOOKIMSA-N
MW395.93 g/mol
LogP2.37
Rot. Bonds6

About 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride

4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 119409881) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID119409881
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCCCCN1C(=O)CC(C(=O)N2CC[C@@H](N)C2)C1c1ccc(OC)cc1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-3-4-10-23-18(24)12-17(20(25)22-11-9-15(21)13-22)19(23)14-5-7-16(26-2)8-6-14;/h5-8,15,17,19H,3-4,9-13,21H2,1-2H3;1H/t15-,17?,19?;/m1./s1
InChIKeyUJXIXQWPOCUFJB-TZDOOKIMSA-N
XLogP2.37
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 55902291
(4R,5R)-1-butyl-5-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 30890050
1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 119414839
1-butyl-N-ethoxy-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43048037
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
(4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 39951642
(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520323
(4S,5R)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520320
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
1-butyl-N-ethyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134005728
1-butyl-N-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24641086

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride (CID 119409881) is 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride is CCCCN1C(=O)CC(C(=O)N2CC[C@@H](N)C2)C1c1ccc(OC)cc1.Cl.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is UJXIXQWPOCUFJB-TZDOOKIMSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-3-4-10-23-18(24)12-17(20(25)22-11-9-15(21)13-22)19(23)14-5-7-16(26-2)8-6-14;/h5-8,15,17,19H,3-4,9-13,21H2,1-2H3;1H/t15-,17?,19?;/m1./s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride?
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119409881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).