(2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide

C17H21FN2O2 — CID 95583323

IUPAC(2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESNC(=O)[C@H](CNC(=O)C[C@H]1C=CCC1)Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2/c18-15-7-5-13(6-8-15)9-14(17(19)22)11-20-16(21)10-12-3-1-2-4-12/h1,3,5-8,12,14H,2,4,9-11H2,(H2,19,22)(H,20,21)/t12-,14-/m0/s1
InChIKeyMMMFVWLJNPRIRM-JSGCOSHPSA-N
MW304.37 g/mol
LogP1.94
Rot. Bonds7

About (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide

(2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 95583323) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID95583323
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name(2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESNC(=O)[C@H](CNC(=O)C[C@H]1C=CCC1)Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2/c18-15-7-5-13(6-8-15)9-14(17(19)22)11-20-16(21)10-12-3-1-2-4-12/h1,3,5-8,12,14H,2,4,9-11H2,(H2,19,22)(H,20,21)/t12-,14-/m0/s1
InChIKeyMMMFVWLJNPRIRM-JSGCOSHPSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 95583426
N-[4-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 60587594
3-(4-fluorophenyl)-2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]propanamide
CID 56819888
2-[(4-fluorophenyl)methyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 56819891
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
N'-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]-4-fluorobenzohydrazide
CID 9038011
2-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenoxy)butanoylamino]propanamide
CID 60601122
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 95137289
2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109443314
trans-(1R,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-phenylcyclopropane-1-carboxamide
CID 124735793
(2R)-2-[(4-fluorophenyl)methyl]-3-(3-thiophen-2-ylpropanoylamino)propanamide
CID 95590923
(2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide
CID 129446468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 95583323) is (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide is NC(=O)[C@H](CNC(=O)C[C@H]1C=CCC1)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is MMMFVWLJNPRIRM-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-15-7-5-13(6-8-15)9-14(17(19)22)11-20-16(21)10-12-3-1-2-4-12/h1,3,5-8,12,14H,2,4,9-11H2,(H2,19,22)(H,20,21)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
(2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 304.37 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 95583323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).