(1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C21H31NO3 — CID 11895747

IUPAC(1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC[C@H](NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO3/c1-2-18(21-10-13-7-14(11-21)9-15(8-13)12-21)22-19(23)16-5-3-4-6-17(16)20(24)25/h3-4,13-18H,2,5-12H2,1H3,(H,22,23)(H,24,25)/t13?,14?,15?,16-,17-,18-,21?/m0/s1
InChIKeyXIKYNLRAQBQZED-BFRNDWSSSA-N
MW345.48 g/mol
LogP3.76
Rot. Bonds5

About (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 11895747) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID11895747
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC[C@H](NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO3/c1-2-18(21-10-13-7-14(11-21)9-15(8-13)12-21)22-19(23)16-5-3-4-6-17(16)20(24)25/h3-4,13-18H,2,5-12H2,1H3,(H,22,23)(H,24,25)/t13?,14?,15?,16-,17-,18-,21?/m0/s1
InChIKeyXIKYNLRAQBQZED-BFRNDWSSSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.76
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

(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962371
6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106223888
(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962477
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17281542
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987
6-propanoylcyclohex-3-ene-1-carboxylic acid
CID 89112270
(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124717093

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 11895747) is (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC[C@H](NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XIKYNLRAQBQZED-BFRNDWSSSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-18(21-10-13-7-14(11-21)9-15(8-13)12-21)22-19(23)16-5-3-4-6-17(16)20(24)25/h3-4,13-18H,2,5-12H2,1H3,(H,22,23)(H,24,25)/t13?,14?,15?,16-,17-,18-,21?/m0/s1.
What are the key properties of (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 345.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11895747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).