propan-2-yl 4-(methoxycarbonylamino)butanoate

C9H17NO4 — CID 14940599

IUPACpropan-2-yl 4-(methoxycarbonylamino)butanoate
SMILESCOC(=O)NCCCC(=O)OC(C)C
InChIInChI=1S/C9H17NO4/c1-7(2)14-8(11)5-4-6-10-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyOABXYSPFMJHAHP-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.07
Rot. Bonds5

About propan-2-yl 4-(methoxycarbonylamino)butanoate

propan-2-yl 4-(methoxycarbonylamino)butanoate (PubChem CID 14940599) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is propan-2-yl 4-(methoxycarbonylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(methoxycarbonylamino)butanoate
PubChem CID14940599
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namepropan-2-yl 4-(methoxycarbonylamino)butanoate
SMILESCOC(=O)NCCCC(=O)OC(C)C
InChIInChI=1S/C9H17NO4/c1-7(2)14-8(11)5-4-6-10-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyOABXYSPFMJHAHP-UHFFFAOYSA-N
XLogP1.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid
CID 88681060
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174174091
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
CID 176847229
propan-2-yl 4-chlorobutanoate
CID 527700
propan-2-yl 4-sulfanylbutanoate
CID 57187047
propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate
CID 110061920
propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate
CID 58298969
methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(methoxycarbonylamino)butanoate?
The IUPAC name of propan-2-yl 4-(methoxycarbonylamino)butanoate (CID 14940599) is propan-2-yl 4-(methoxycarbonylamino)butanoate.
What is the SMILES notation for propan-2-yl 4-(methoxycarbonylamino)butanoate?
The canonical SMILES for propan-2-yl 4-(methoxycarbonylamino)butanoate is COC(=O)NCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(methoxycarbonylamino)butanoate?
The InChIKey is OABXYSPFMJHAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-7(2)14-8(11)5-4-6-10-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of propan-2-yl 4-(methoxycarbonylamino)butanoate?
propan-2-yl 4-(methoxycarbonylamino)butanoate has a molecular weight of 203.24 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(methoxycarbonylamino)butanoate is sourced from PubChem (CID 14940599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).