(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate

C18H22NO3- — CID 2167062

IUPAC(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(NCCCCc1ccccc1)[C@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)(H,21,22)/p-1/t15-,16+/m0/s1
InChIKeyBYKCRQQMVNPFKN-JKSUJKDBSA-M
MW300.38 g/mol
LogP1.46
Rot. Bonds7

About (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate

(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 2167062) has the molecular formula C18H22NO3- and a molecular weight of 300.38 g/mol. Its IUPAC name is (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID2167062
Molecular FormulaC18H22NO3-
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(NCCCCc1ccccc1)[C@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)(H,21,22)/p-1/t15-,16+/m0/s1
InChIKeyBYKCRQQMVNPFKN-JKSUJKDBSA-M
XLogP1.46
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 2165135
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7119142
(1R)-2-(2-oxo-2-phenylacetyl)-N-(4-phenylbutyl)cyclohexane-1-carboxamide
CID 58648558
8-phenyloctylcarbamic acid
CID 90271205
2-amino-N-(3-phenylpropyl)cyclopentane-1-carboxamide
CID 64823369
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 2167062) is (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate is O=C(NCCCCc1ccccc1)[C@H]1CC=CC[C@H]1C(=O)[O-].
What is the InChIKey of (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is BYKCRQQMVNPFKN-JKSUJKDBSA-M. The full InChI is InChI=1S/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)(H,21,22)/p-1/t15-,16+/m0/s1.
What are the key properties of (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate?
(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 2167062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).