methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate

C13H25NO2 — CID 65084501

IUPACmethyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CCCC(C)(C)CC1
InChIInChI=1S/C13H25NO2/c1-10(12(15)16-4)14-11-6-5-8-13(2,3)9-7-11/h10-11,14H,5-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyIAFGCZAFBPNKRN-VUWPPUDQSA-N
MW227.35 g/mol
LogP2.50
Rot. Bonds3

About methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate

methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate (PubChem CID 65084501) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate
PubChem CID65084501
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CCCC(C)(C)CC1
InChIInChI=1S/C13H25NO2/c1-10(12(15)16-4)14-11-6-5-8-13(2,3)9-7-11/h10-11,14H,5-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyIAFGCZAFBPNKRN-VUWPPUDQSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate (CID 65084501) is methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate is COC(=O)[C@H](C)NC1CCCC(C)(C)CC1.
What is the InChIKey of methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate?
The InChIKey is IAFGCZAFBPNKRN-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(12(15)16-4)14-11-6-5-8-13(2,3)9-7-11/h10-11,14H,5-9H2,1-4H3/t10-,11?/m0/s1.
What are the key properties of methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate?
methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate has a molecular weight of 227.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate is sourced from PubChem (CID 65084501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).