(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H23NO4 — CID 94184908

IUPAC(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCOc1cc(C)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C18H23NO4/c1-3-10-23-16-11-12(2)8-9-15(16)19-17(20)13-6-4-5-7-14(13)18(21)22/h4-5,8-9,11,13-14H,3,6-7,10H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyRGQWVNYADJZTDK-KBPBESRZSA-N
MW317.39 g/mol
LogP3.39
Rot. Bonds6

About (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 94184908) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID94184908
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCOc1cc(C)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C18H23NO4/c1-3-10-23-16-11-12(2)8-9-15(16)19-17(20)13-6-4-5-7-14(13)18(21)22/h4-5,8-9,11,13-14H,3,6-7,10H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyRGQWVNYADJZTDK-KBPBESRZSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.39
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

2-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60934556
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
2-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975087
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
2-[(2-ethoxy-4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978084
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
3-methyl-N-(4-methyl-2-propoxyphenyl)pyrrolidine-2-carboxamide
CID 102778369
4-amino-N-(4-methyl-2-propoxyphenyl)cyclopent-2-ene-1-carboxamide
CID 79210955
(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7367038
N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076847

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 94184908) is (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCCOc1cc(C)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RGQWVNYADJZTDK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-10-23-16-11-12(2)8-9-15(16)19-17(20)13-6-4-5-7-14(13)18(21)22/h4-5,8-9,11,13-14H,3,6-7,10H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 94184908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).