methyl 2-(hexan-3-ylamino)-2-oxoacetate

C9H17NO3 — CID 112617114

IUPACmethyl 2-(hexan-3-ylamino)-2-oxoacetate
SMILESCCCC(CC)NC(=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-6-7(5-2)10-8(11)9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyMONYQPYEWOLSIV-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-(hexan-3-ylamino)-2-oxoacetate

methyl 2-(hexan-3-ylamino)-2-oxoacetate (PubChem CID 112617114) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-(hexan-3-ylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(hexan-3-ylamino)-2-oxoacetate
PubChem CID112617114
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-(hexan-3-ylamino)-2-oxoacetate
SMILESCCCC(CC)NC(=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-6-7(5-2)10-8(11)9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyMONYQPYEWOLSIV-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-(hexan-3-ylamino)-2-oxoacetate 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

hexan-3-ylurea;molecular hydrogen
CID 143768672
(2S)-2-amino-N-hexan-3-ylpentanamide
CID 107569552
4-(hexan-3-ylamino)-4-oxobutanoic acid
CID 62118536
1-butyl-3-hexan-3-ylurea
CID 115596662
2-(2-aminoethoxy)-N-hexan-3-ylacetamide
CID 79478574
ethyl N-(1-methoxypentan-2-yl)carbamate
CID 64590516
3-amino-N-hexan-3-yl-2,2,3-trimethylbutanamide
CID 65266746
methyl 3-(hexan-3-ylamino)butanoate
CID 62117257
3-(ethylamino)-N-hexan-3-ylpropanamide
CID 62836879
N-hexan-3-yl-3-hydroxy-4-methylbenzamide
CID 62118967
methyl N-(1-methoxypentan-2-yl)carbamate
CID 116656283
methyl N-(1-aminopentan-3-yl)carbamate
CID 62651614

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hexan-3-ylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(hexan-3-ylamino)-2-oxoacetate (CID 112617114) is methyl 2-(hexan-3-ylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(hexan-3-ylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(hexan-3-ylamino)-2-oxoacetate is CCCC(CC)NC(=O)C(=O)OC.
What is the InChIKey of methyl 2-(hexan-3-ylamino)-2-oxoacetate?
The InChIKey is MONYQPYEWOLSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-6-7(5-2)10-8(11)9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of methyl 2-(hexan-3-ylamino)-2-oxoacetate?
methyl 2-(hexan-3-ylamino)-2-oxoacetate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hexan-3-ylamino)-2-oxoacetate is sourced from PubChem (CID 112617114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).