methyl 2-[cyclohexyl(methylamino)methyl]butanoate

C13H25NO2 — CID 116960442

IUPACmethyl 2-[cyclohexyl(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)C1CCCCC1
InChIInChI=1S/C13H25NO2/c1-4-11(13(15)16-3)12(14-2)10-8-6-5-7-9-10/h10-12,14H,4-9H2,1-3H3
InChIKeyFPXRKBDIKFVZJR-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-[cyclohexyl(methylamino)methyl]butanoate

methyl 2-[cyclohexyl(methylamino)methyl]butanoate (PubChem CID 116960442) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 2-[cyclohexyl(methylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[cyclohexyl(methylamino)methyl]butanoate
PubChem CID116960442
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 2-[cyclohexyl(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)C1CCCCC1
InChIInChI=1S/C13H25NO2/c1-4-11(13(15)16-3)12(14-2)10-8-6-5-7-9-10/h10-12,14H,4-9H2,1-3H3
InChIKeyFPXRKBDIKFVZJR-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 14901341
rac-methyl (1R,2S)-2-aminocyclooctane-1-carboxylate hydrochloride
CID 11615491
Methyl 3-amino-3-cyclohexylpropanoate hydrochloride
CID 21845158
methyl (1R,2S)-2-aminocyclohexanecarboxylate
CID 24751169
Methyl 2-aminocycloheptane-1-carboxylate hydrochloride
CID 42614226
rac-methyl (1R,2S)-2-aminocycloheptane-1-carboxylate hydrochloride
CID 66658076
methyl (3S)-3-amino-3-cyclohexylpropanoate hydrochloride
CID 70346978
methyl (1R,2R)-2-aminocyclohexane-1-carboxylate hydrochloride
CID 71433315
Methyl 2-aminocyclohexane-1-carboxylate hydrochloride
CID 75485442
rac-methyl (1R,2R)-2-aminocyclohexane-1-carboxylate hydrochloride
CID 91754378
cis-(1R,2S)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 14901340
Methyl (1S,2S)-2-aminocyclohexane-1-carboxylate
CID 10964775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclohexyl(methylamino)methyl]butanoate?
The IUPAC name of methyl 2-[cyclohexyl(methylamino)methyl]butanoate (CID 116960442) is methyl 2-[cyclohexyl(methylamino)methyl]butanoate.
What is the SMILES notation for methyl 2-[cyclohexyl(methylamino)methyl]butanoate?
The canonical SMILES for methyl 2-[cyclohexyl(methylamino)methyl]butanoate is CCC(C(=O)OC)C(NC)C1CCCCC1.
What is the InChIKey of methyl 2-[cyclohexyl(methylamino)methyl]butanoate?
The InChIKey is FPXRKBDIKFVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-11(13(15)16-3)12(14-2)10-8-6-5-7-9-10/h10-12,14H,4-9H2,1-3H3.
What are the key properties of methyl 2-[cyclohexyl(methylamino)methyl]butanoate?
methyl 2-[cyclohexyl(methylamino)methyl]butanoate has a molecular weight of 227.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohexyl(methylamino)methyl]butanoate is sourced from PubChem (CID 116960442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).