methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate

C12H23NO3 — CID 58778948

IUPACmethyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate
SMILESCN[C@@H](C)COC1CCC(C(=O)OC)CC1
InChIInChI=1S/C12H23NO3/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3/h9-11,13H,4-8H2,1-3H3/t9-,10?,11?/m0/s1
InChIKeyJNHHYFFCMDXLKJ-WHXUTIOJSA-N
MW229.32 g/mol
LogP1.34
Rot. Bonds5

About methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate

methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate (PubChem CID 58778948) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate
PubChem CID58778948
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate
SMILESCN[C@@H](C)COC1CCC(C(=O)OC)CC1
InChIInChI=1S/C12H23NO3/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3/h9-11,13H,4-8H2,1-3H3/t9-,10?,11?/m0/s1
InChIKeyJNHHYFFCMDXLKJ-WHXUTIOJSA-N
XLogP1.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate (CID 58778948) is methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate is CN[C@@H](C)COC1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate?
The InChIKey is JNHHYFFCMDXLKJ-WHXUTIOJSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3/h9-11,13H,4-8H2,1-3H3/t9-,10?,11?/m0/s1.
What are the key properties of methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate?
methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).