1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid

C12H21NO4 — CID 115910033

IUPAC1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCOC(C)C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H21NO4/c1-8-4-6-12(7-5-8,11(15)16)13-10(14)9(2)17-3/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeySEWDNQPKEHCSLW-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds4

About 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid

1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115910033) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID115910033
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCOC(C)C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H21NO4/c1-8-4-6-12(7-5-8,11(15)16)13-10(14)9(2)17-3/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeySEWDNQPKEHCSLW-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 81088836
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 120688295
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
4-methyl-1-[[methyl(propan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61181106
1-[(2-methoxy-2-methylpropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 103018203
4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465603
1-[(2-hydroxy-2-phenylacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43809184
1-[2-(2-methoxyethoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 115910100
1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 120530092
1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61202421

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid (CID 115910033) is 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid is COC(C)C(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is SEWDNQPKEHCSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-4-6-12(7-5-8,11(15)16)13-10(14)9(2)17-3/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115910033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).