(1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H21NO4 — CID 114104801

IUPAC(1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1OCCC1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H21NO4/c1-9-10(6-7-19-9)8-15-13(16)11-4-2-3-5-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11-,12+/m1/s1
InChIKeyPFTOVAJZZFFJPQ-HCWSGVFWSA-N
MW267.32 g/mol
LogP1.19
Rot. Bonds4

About (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 114104801) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID114104801
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1OCCC1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H21NO4/c1-9-10(6-7-19-9)8-15-13(16)11-4-2-3-5-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11-,12+/m1/s1
InChIKeyPFTOVAJZZFFJPQ-HCWSGVFWSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.19
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

(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
6-[(3-hydroxycyclopentyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106120294
6-[(3-methylcyclopentyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107411349
(1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962327
2-chloro-N-[(2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 131015392
6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049
(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39203617
cis-(1S,2R)-2-[[(2R,3S)-2-phenyloxolan-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129402634
N-[(2-chlorocyclopentyl)methyl]-2-methyloxolane-3-carboxamide
CID 114303020
6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81039281
2-[1-[(2-methyloxolan-3-yl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 114106684
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 114104801) is (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1OCCC1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PFTOVAJZZFFJPQ-HCWSGVFWSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-10(6-7-19-9)8-15-13(16)11-4-2-3-5-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114104801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).