3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid

C11H19NO4 — CID 104881579

IUPAC3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@H](C)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H19NO4/c1-7(11(15)16-2)12-9-5-3-4-8(6-9)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7-,8?,9?/m0/s1
InChIKeyPMCGQLOBQZEPAY-UEJVZZJDSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds4

About 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid

3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 104881579) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID104881579
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@H](C)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H19NO4/c1-7(11(15)16-2)12-9-5-3-4-8(6-9)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7-,8?,9?/m0/s1
InChIKeyPMCGQLOBQZEPAY-UEJVZZJDSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190
3-[[1-(diethylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 63044247
3-[(4-methoxy-4-methylpentan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 65066289
methyl (2S)-2-[(3-aminocyclopentyl)amino]propanoate
CID 79462002
trans-(1S,3S)-3-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 58431127
3-[(3-amino-2-methyl-3-oxopropyl)amino]cyclohexane-1-carboxylic acid
CID 63042445
3-[1-(4-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066346
3-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63043742
methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate
CID 65084501
3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
CID 63044385
methyl (2S)-2-(azepan-4-ylamino)propanoate
CID 103981308
methyl (2S)-2-[(3-propan-2-ylcyclobutyl)amino]propanoate
CID 103561384

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid (CID 104881579) is 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid is COC(=O)[C@H](C)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PMCGQLOBQZEPAY-UEJVZZJDSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(11(15)16-2)12-9-5-3-4-8(6-9)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7-,8?,9?/m0/s1.
What are the key properties of 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104881579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).