N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide

C16H22BrN3O2 — CID 124611964

IUPACN-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CC[C@@H](CN)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O2/c1-11(21)19-15(13-2-4-14(17)5-3-13)8-16(22)20-7-6-12(9-18)10-20/h2-5,12,15H,6-10,18H2,1H3,(H,19,21)/t12-,15-/m0/s1
InChIKeyHUEVIYGCMBINRS-WFASDCNBSA-N
MW368.28 g/mol
LogP1.82
Rot. Bonds5

About N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide

N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide (PubChem CID 124611964) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
PubChem CID124611964
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC NameN-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CC[C@@H](CN)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O2/c1-11(21)19-15(13-2-4-14(17)5-3-13)8-16(22)20-7-6-12(9-18)10-20/h2-5,12,15H,6-10,18H2,1H3,(H,19,21)/t12-,15-/m0/s1
InChIKeyHUEVIYGCMBINRS-WFASDCNBSA-N
XLogP1.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084
N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119398231
(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514247
N-[1-(4-bromophenyl)-3-(3-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119580068
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119411136
N-[1-(4-bromophenyl)-3-oxo-3-piperazin-1-ylpropyl]acetamide;hydrochloride
CID 119403227
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124682101
(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371259
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 30136874
N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
N-[1-(4-chlorophenyl)-3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119545597

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide (CID 124611964) is N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide is CC(=O)N[C@@H](CC(=O)N1CC[C@@H](CN)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide?
The InChIKey is HUEVIYGCMBINRS-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-11(21)19-15(13-2-4-14(17)5-3-13)8-16(22)20-7-6-12(9-18)10-20/h2-5,12,15H,6-10,18H2,1H3,(H,19,21)/t12-,15-/m0/s1.
What are the key properties of N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide?
N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide has a molecular weight of 368.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 124611964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).