(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H17NO4 — CID 93037484

IUPAC(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccco1
InChIInChI=1S/C14H17NO4/c1-9(12-7-4-8-19-12)15-13(16)10-5-2-3-6-11(10)14(17)18/h2-4,7-11H,5-6H2,1H3,(H,15,16)(H,17,18)/t9-,10-,11+/m1/s1
InChIKeyRULIIQWRTPQKRZ-MXWKQRLJSA-N
MW263.29 g/mol
LogP2.12
Rot. Bonds4

About (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 93037484) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID93037484
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccco1
InChIInChI=1S/C14H17NO4/c1-9(12-7-4-8-19-12)15-13(16)10-5-2-3-6-11(10)14(17)18/h2-4,7-11H,5-6H2,1H3,(H,15,16)(H,17,18)/t9-,10-,11+/m1/s1
InChIKeyRULIIQWRTPQKRZ-MXWKQRLJSA-N
XLogP2.12
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
4-ethyl-2-[1-(furan-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114511419
N-[1-(furan-2-yl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015111
N-[(1S)-1-(furan-2-yl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 81400915
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103881146
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93035492
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
N-[(1S)-1-(furan-2-yl)ethyl]azetidine-2-carboxamide
CID 130949858

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 93037484) is (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccco1.
What is the InChIKey of (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RULIIQWRTPQKRZ-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(12-7-4-8-19-12)15-13(16)10-5-2-3-6-11(10)14(17)18/h2-4,7-11H,5-6H2,1H3,(H,15,16)(H,17,18)/t9-,10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 93037484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).