2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid

C13H19NO4 — CID 40951021

IUPAC2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NC[C@H]2CCCO2)CCCC1
InChIInChI=1S/C13H19NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h9H,1-8H2,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyCWVSRAODKQVPKU-SECBINFHSA-N
MW253.30 g/mol
LogP1.24
Rot. Bonds4

About 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid

2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 40951021) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid
PubChem CID40951021
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NC[C@H]2CCCO2)CCCC1
InChIInChI=1S/C13H19NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h9H,1-8H2,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyCWVSRAODKQVPKU-SECBINFHSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
CID 99773201
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
2-N,6-N-bis(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 4668561
3-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369165
N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 94913783
N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 53017368
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
trifluoro-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]boranuide
CID 99738286

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid (CID 40951021) is 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)NC[C@H]2CCCO2)CCCC1.
What is the InChIKey of 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is CWVSRAODKQVPKU-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h9H,1-8H2,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid?
2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 40951021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).