(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

C13H19FN2O2 — CID 120965543

IUPAC(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C13H19FN2O2/c14-10-7-11(13(15)18)16(8-10)12(17)6-9-4-2-1-3-5-9/h4,10-11H,1-3,5-8H2,(H2,15,18)/t10-,11+/m1/s1
InChIKeyRZSJCTCUPAEBJU-MNOVXSKESA-N
MW254.30 g/mol
LogP1.30
Rot. Bonds3

About (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 120965543) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID120965543
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C13H19FN2O2/c14-10-7-11(13(15)18)16(8-10)12(17)6-9-4-2-1-3-5-9/h4,10-11H,1-3,5-8H2,(H2,15,18)/t10-,11+/m1/s1
InChIKeyRZSJCTCUPAEBJU-MNOVXSKESA-N
XLogP1.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
CID 126793843
N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 164633651
2-(cyclohexen-1-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 72007113
2-(cyclohexen-1-yl)-N-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 97565012
2-(cyclohexen-1-yl)-N-[(3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 97565013
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343835
(2S,4R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-fluoropyrrolidine-2-carboxamide
CID 120963254
(2S,4R)-1-(cyclopentene-1-carbonyl)-4-fluoropyrrolidine-2-carboxamide
CID 126783085
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-2-(cyclohexen-1-yl)acetamide
CID 128974374
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methylcyclopentene-1-carboxamide
CID 137969088
(6S,7Z)-11,11-difluoro-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione
CID 143402742
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide
CID 167941760

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 120965543) is (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)CC1=CCCCC1.
What is the InChIKey of (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RZSJCTCUPAEBJU-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19FN2O2/c14-10-7-11(13(15)18)16(8-10)12(17)6-9-4-2-1-3-5-9/h4,10-11H,1-3,5-8H2,(H2,15,18)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 254.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 120965543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).