(1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H23NO4 — CID 104962286

IUPAC(1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC1CCCO1)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H23NO4/c1-2-16(10-11-6-5-9-20-11)14(17)12-7-3-4-8-13(12)15(18)19/h3-4,11-13H,2,5-10H2,1H3,(H,18,19)/t11?,12-,13+/m1/s1
InChIKeyOYGNCNORACLWGU-HDYSRYHKSA-N
MW281.35 g/mol
LogP1.68
Rot. Bonds5

About (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962286) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962286
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC1CCCO1)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H23NO4/c1-2-16(10-11-6-5-9-20-11)14(17)12-7-3-4-8-13(12)15(18)19/h3-4,11-13H,2,5-10H2,1H3,(H,18,19)/t11?,12-,13+/m1/s1
InChIKeyOYGNCNORACLWGU-HDYSRYHKSA-N
XLogP1.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Morpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 3773355
(4S,5S)-5-methoxycarbonyl-4-(oxazolidin-2-on-3-yl)carbonyl-1-cyclohexene
CID 18657706
6-[2-(2,2-Dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 20761310
6-[Bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60662599
6-[Methyl-[2-(3-methyl-2-methylidenebutanoyl)oxyethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 68315605
6-[2-(2-Tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 71063221
tert-butyl 2-((9S,14aS,E)-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxaazacyclododecin-9-yl)acetate
CID 86714969
2-((9S,14aS,E)-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxaazacyclododecin-9-yl)acetic acid
CID 86714970
tert-butyl 2-((4S,9S,14aS,Z)-4-methyl-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxaazacyclododecin-9-yl)acetate
CID 86714973
2-((4S,9S,14aS,Z)-4-methyl-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxaazacyclododecin-9-yl)acetic acid
CID 86714974
tert-butyl 2-((4R,9S,14aS,E)-4-methyl-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxaazacyclododecin-9-yl)acetate
CID 86714976
2-((4R,9S,14aS,E)-4-methyl-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxaazacyclododecin-9-yl)acetic acid
CID 86714977

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962286) is (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCN(CC1CCCO1)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OYGNCNORACLWGU-HDYSRYHKSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-16(10-11-6-5-9-20-11)14(17)12-7-3-4-8-13(12)15(18)19/h3-4,11-13H,2,5-10H2,1H3,(H,18,19)/t11?,12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).