ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate

C12H23NO4 — CID 25122113

IUPACethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate
SMILESCCOC(=O)C[C@@H](CNC(=O)OC)CC(C)C
InChIInChI=1S/C12H23NO4/c1-5-17-11(14)7-10(6-9(2)3)8-13-12(15)16-4/h9-10H,5-8H2,1-4H3,(H,13,15)/t10-/m0/s1
InChIKeyMUFQUQYPTNJXGA-JTQLQIEISA-N
MW245.32 g/mol
LogP1.96
Rot. Bonds7

About ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate

ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate (PubChem CID 25122113) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate
PubChem CID25122113
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate
SMILESCCOC(=O)C[C@@H](CNC(=O)OC)CC(C)C
InChIInChI=1S/C12H23NO4/c1-5-17-11(14)7-10(6-9(2)3)8-13-12(15)16-4/h9-10H,5-8H2,1-4H3,(H,13,15)/t10-/m0/s1
InChIKeyMUFQUQYPTNJXGA-JTQLQIEISA-N
XLogP1.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
CID 25122120
[(2S)-2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744270
[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744271
ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
CID 156715100
methyl N-(2-amino-4-methylpentyl)carbamate
CID 107158940
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
ethyl N-(2-amino-4-methylpentyl)carbamate
CID 107158934
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
methyl N-(2-ethoxypropyl)carbamate
CID 115649304
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate?
The IUPAC name of ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate (CID 25122113) is ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate.
What is the SMILES notation for ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate?
The canonical SMILES for ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate is CCOC(=O)C[C@@H](CNC(=O)OC)CC(C)C.
What is the InChIKey of ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate?
The InChIKey is MUFQUQYPTNJXGA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-17-11(14)7-10(6-9(2)3)8-13-12(15)16-4/h9-10H,5-8H2,1-4H3,(H,13,15)/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate?
ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate has a molecular weight of 245.32 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate is sourced from PubChem (CID 25122113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).