(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C17H20NO4- — CID 7367038

IUPAC(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCCOc1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C17H21NO4/c1-2-11-22-15-10-6-5-9-14(15)18-16(19)12-7-3-4-8-13(12)17(20)21/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H,18,19)(H,20,21)/p-1/t12-,13+/m0/s1
InChIKeyOKBAIJIGUUHBPX-QWHCGFSZSA-M
MW302.35 g/mol
LogP1.75
Rot. Bonds6

About (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7367038) has the molecular formula C17H20NO4- and a molecular weight of 302.35 g/mol. Its IUPAC name is (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7367038
Molecular FormulaC17H20NO4-
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCCOc1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C17H21NO4/c1-2-11-22-15-10-6-5-9-14(15)18-16(19)12-7-3-4-8-13(12)17(20)21/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H,18,19)(H,20,21)/p-1/t12-,13+/m0/s1
InChIKeyOKBAIJIGUUHBPX-QWHCGFSZSA-M
XLogP1.75
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184908
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135764407
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
methyl N-(2-propoxyphenyl)carbamate
CID 19872099
1-cyclohexyl-3-(2-propoxyphenyl)urea
CID 47103328
4-methoxy-N-(2-propoxyphenyl)pyrrolidine-2-carboxamide
CID 61214182
(2S,5R)-5-(aminomethyl)-N-(2-propoxyphenyl)oxolane-2-carboxamide
CID 120783910
2-bromo-2-methyl-N-(2-propoxyphenyl)propanamide
CID 114327800
trans-(1S,2S)-2-[(2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6940396
5-methyl-N-(2-propoxyphenyl)pyrazine-2-carboxamide
CID 17446893
4-ethyl-N-(2-propoxyphenyl)piperidine-2-carboxamide
CID 114428199

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7367038) is (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CCCOc1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-].
What is the InChIKey of (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is OKBAIJIGUUHBPX-QWHCGFSZSA-M. The full InChI is InChI=1S/C17H21NO4/c1-2-11-22-15-10-6-5-9-14(15)18-16(19)12-7-3-4-8-13(12)17(20)21/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H,18,19)(H,20,21)/p-1/t12-,13+/m0/s1.
What are the key properties of (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7367038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).