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

C13H21NO5 — CID 114171113

IUPAC(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCOCCO
InChIInChI=1S/C13H21NO5/c15-7-9-19-8-3-6-14-12(16)10-4-1-2-5-11(10)13(17)18/h1-2,10-11,15H,3-9H2,(H,14,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyFDKFXYKTZSFNKD-MNOVXSKESA-N
MW271.31 g/mol
LogP0.17
Rot. Bonds8

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

(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 114171113) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID114171113
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCOCCO
InChIInChI=1S/C13H21NO5/c15-7-9-19-8-3-6-14-12(16)10-4-1-2-5-11(10)13(17)18/h1-2,10-11,15H,3-9H2,(H,14,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyFDKFXYKTZSFNKD-MNOVXSKESA-N
XLogP0.17
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(Pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-Allylcarbamoyl-cyclohex-3-enecarboxylic acid
CID 350821
6-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 63828896
6-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103090699
(1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962446
(1S,6R)-6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106167931
6-[(2,2-Difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106167963
(1S,6R)-6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 113774151
6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic Acid
CID 5058863
6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic Acid
CID 5122769
6-(Ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5195379
CID 40538429
CID 40538429

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 114171113) is (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCOCCO.
What is the InChIKey of (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FDKFXYKTZSFNKD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO5/c15-7-9-19-8-3-6-14-12(16)10-4-1-2-5-11(10)13(17)18/h1-2,10-11,15H,3-9H2,(H,14,16)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114171113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).