(3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide

C16H21BrN2O3 — CID 25473658

IUPAC(3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H21BrN2O3/c1-2-22-9-3-8-18-16(21)12-10-15(20)19(11-12)14-6-4-13(17)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyYKCRJSDHNKNUHN-LBPRGKRZSA-N
MW369.26 g/mol
LogP2.34
Rot. Bonds7

About (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 25473658) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID25473658
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name(3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H21BrN2O3/c1-2-22-9-3-8-18-16(21)12-10-15(20)19(11-12)14-6-4-13(17)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyYKCRJSDHNKNUHN-LBPRGKRZSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113188043
N-[3-(2-methoxyethoxy)propyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 134029726
1-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 113188046
methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate
CID 42884055
N-(3-ethoxypropyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497537
N-(3-butoxypropyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791044
1-(4-bromophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3373774
(3R)-1-(4-ethylphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 9390100
(3S)-N-(3-methoxypropyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018312
N-(3-methoxypropyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46109954
1-(4-chlorophenyl)-5-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxamide
CID 87016245
1-(4-methylphenyl)-N-octyl-5-oxopyrrolidine-3-carboxamide
CID 108793622

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide (CID 25473658) is (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide is CCOCCCNC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YKCRJSDHNKNUHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-2-22-9-3-8-18-16(21)12-10-15(20)19(11-12)14-6-4-13(17)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 369.26 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 25473658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).