N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide

C18H23BrN2O2 — CID 52500706

IUPACN-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(NCCCC(=O)N1CCC[C@@H]1c1cccc(Br)c1)C1CC1
InChIInChI=1S/C18H23BrN2O2/c19-15-5-1-4-14(12-15)16-6-3-11-21(16)17(22)7-2-10-20-18(23)13-8-9-13/h1,4-5,12-13,16H,2-3,6-11H2,(H,20,23)/t16-/m1/s1
InChIKeyZMXHCKLMRLRMKD-MRXNPFEDSA-N
MW379.30 g/mol
LogP3.42
Rot. Bonds6

About N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide

N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide (PubChem CID 52500706) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
PubChem CID52500706
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC NameN-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(NCCCC(=O)N1CCC[C@@H]1c1cccc(Br)c1)C1CC1
InChIInChI=1S/C18H23BrN2O2/c19-15-5-1-4-14(12-15)16-6-3-11-21(16)17(22)7-2-10-20-18(23)13-8-9-13/h1,4-5,12-13,16H,2-3,6-11H2,(H,20,23)/t16-/m1/s1
InChIKeyZMXHCKLMRLRMKD-MRXNPFEDSA-N
XLogP3.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[2-(3-bromophenyl)pyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 60536010
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021512
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 52532817
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
2-(2-aminoethoxy)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]ethanone
CID 79473592
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 55945610
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one
CID 75404741
3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 46536557

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide (CID 52500706) is N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide is O=C(NCCCC(=O)N1CCC[C@@H]1c1cccc(Br)c1)C1CC1.
What is the InChIKey of N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide?
The InChIKey is ZMXHCKLMRLRMKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c19-15-5-1-4-14(12-15)16-6-3-11-21(16)17(22)7-2-10-20-18(23)13-8-9-13/h1,4-5,12-13,16H,2-3,6-11H2,(H,20,23)/t16-/m1/s1.
What are the key properties of N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide?
N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide has a molecular weight of 379.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 52500706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).