cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H23NO4 — CID 112754415

IUPACcis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(C)CN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-9(18-3)8-14(2)12(15)10-6-4-5-7-11(10)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyFOTZYPXZLKZEDO-ZOCYIJKUSA-N
MW257.33 g/mol
LogP1.37
Rot. Bonds5

About cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 112754415) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID112754415
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namecis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(C)CN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-9(18-3)8-14(2)12(15)10-6-4-5-7-11(10)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyFOTZYPXZLKZEDO-ZOCYIJKUSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978420
cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94912240
cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 847386
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60949039
1-[2-methoxypropyl(methyl)carbamoyl]-3-methylpiperidine-4-carboxylic acid
CID 112754583
2-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81059586
2-[2-hydroxyethyl(methyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978359
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977737
cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114092383
2-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3361482
2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978797

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 112754415) is cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is COC(C)CN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FOTZYPXZLKZEDO-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(18-3)8-14(2)12(15)10-6-4-5-7-11(10)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9?,10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 112754415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).