cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid

C14H23NO3 — CID 114092876

IUPACcis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESC=CCC(C)NC(=O)[C@H]1CC(CC)C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO3/c1-4-6-9(3)15-13(16)11-7-10(5-2)8-12(11)14(17)18/h4,9-12H,1,5-8H2,2-3H3,(H,15,16)(H,17,18)/t9?,10?,11-,12+/m0/s1
InChIKeyJUBMRRXIARBQAF-MMVSWEMESA-N
MW253.34 g/mol
LogP2.20
Rot. Bonds6

About cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid

cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 114092876) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID114092876
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namecis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESC=CCC(C)NC(=O)[C@H]1CC(CC)C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO3/c1-4-6-9(3)15-13(16)11-7-10(5-2)8-12(11)14(17)18/h4,9-12H,1,5-8H2,2-3H3,(H,15,16)(H,17,18)/t9?,10?,11-,12+/m0/s1
InChIKeyJUBMRRXIARBQAF-MMVSWEMESA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.20
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

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
3-[(Cyclohexylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6469200
(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 140640630
3-[(Heptylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4380113
3-(4,4,4-Trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 104858982
(2R,3S)-3-(5,5,5-trifluoropentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 105640473
(2R,3S)-3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 105640479

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid (CID 114092876) is cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid is C=CCC(C)NC(=O)[C@H]1CC(CC)C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is JUBMRRXIARBQAF-MMVSWEMESA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-6-9(3)15-13(16)11-7-10(5-2)8-12(11)14(17)18/h4,9-12H,1,5-8H2,2-3H3,(H,15,16)(H,17,18)/t9?,10?,11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid?
cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-ethyl-2-(pent-4-en-2-ylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114092876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).