(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C15H21NO3 — CID 104962479

IUPAC(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NC1CC2CCC1C2
InChIInChI=1S/C15H21NO3/c17-14(11-3-1-2-4-12(11)15(18)19)16-13-8-9-5-6-10(13)7-9/h1-2,9-13H,3-8H2,(H,16,17)(H,18,19)/t9?,10?,11-,12+,13?/m1/s1
InChIKeyNLGMCVWNITZNHC-DNHRMUNASA-N
MW263.34 g/mol
LogP1.96
Rot. Bonds3

About (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962479) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962479
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NC1CC2CCC1C2
InChIInChI=1S/C15H21NO3/c17-14(11-3-1-2-4-12(11)15(18)19)16-13-8-9-5-6-10(13)7-9/h1-2,9-13H,3-8H2,(H,16,17)(H,18,19)/t9?,10?,11-,12+,13?/m1/s1
InChIKeyNLGMCVWNITZNHC-DNHRMUNASA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.96
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

1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide
CID 171722556
(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945
(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124717093
(1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40569411
(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124747079
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexanecarboxamide
CID 124786150
(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 51427698
(1S,6R)-6-[(4-hydroxycyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93365688
N-(2-bicyclo[2.2.1]heptanyl)-4-(methylamino)oxolane-3-carboxamide
CID 66267050
(1S,6R)-6-[(2-methoxycyclopentyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962368
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]urea
CID 98511353
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962479) is (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NC1CC2CCC1C2.
What is the InChIKey of (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NLGMCVWNITZNHC-DNHRMUNASA-N. The full InChI is InChI=1S/C15H21NO3/c17-14(11-3-1-2-4-12(11)15(18)19)16-13-8-9-5-6-10(13)7-9/h1-2,9-13H,3-8H2,(H,16,17)(H,18,19)/t9?,10?,11-,12+,13?/m1/s1.
What are the key properties of (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).