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

C11H17NO4 — CID 39203617

IUPAC(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](O)CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-7(13)6-12-10(14)8-4-2-3-5-9(8)11(15)16/h2-3,7-9,13H,4-6H2,1H3,(H,12,14)(H,15,16)/t7-,8+,9-/m0/s1
InChIKeyTUEDSMADZOGXEX-YIZRAAEISA-N
MW227.26 g/mol
LogP0.15
Rot. Bonds4

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

(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 39203617) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID39203617
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](O)CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-7(13)6-12-10(14)8-4-2-3-5-9(8)11(15)16/h2-3,7-9,13H,4-6H2,1H3,(H,12,14)(H,15,16)/t7-,8+,9-/m0/s1
InChIKeyTUEDSMADZOGXEX-YIZRAAEISA-N
XLogP0.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
2-[[(2R)-2-hydroxypropyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 107214739
N-[(2R)-2-hydroxypropyl]-2-methylcyclopropane-1-carboxamide
CID 83032173
(1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962692
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82707131

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 39203617) is (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@H](O)CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is TUEDSMADZOGXEX-YIZRAAEISA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(13)6-12-10(14)8-4-2-3-5-9(8)11(15)16/h2-3,7-9,13H,4-6H2,1H3,(H,12,14)(H,15,16)/t7-,8+,9-/m0/s1.
What are the key properties of (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 39203617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).