tert-butyl N-(2-methyl-3-oxopropyl)carbamate

C9H17NO3 — CID 19791000

IUPACtert-butyl N-(2-methyl-3-oxopropyl)carbamate
SMILESCC(C=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-7(6-11)5-10-8(12)13-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)
InChIKeyHTBNREYQOZPEQT-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.35
Rot. Bonds3

About tert-butyl N-(2-methyl-3-oxopropyl)carbamate

tert-butyl N-(2-methyl-3-oxopropyl)carbamate (PubChem CID 19791000) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-3-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-3-oxopropyl)carbamate
PubChem CID19791000
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl N-(2-methyl-3-oxopropyl)carbamate
SMILESCC(C=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-7(6-11)5-10-8(12)13-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)
InChIKeyHTBNREYQOZPEQT-UHFFFAOYSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-2-formyl-3-methylbutyl]carbamate
CID 98041193
tert-butyl N-(2-hydroxy-3-oxopropyl)carbamate;methoxymethane
CID 142468263
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(2R)-3-hydroxy-2,3-dimethylbutyl]carbamate
CID 87400882
tert-butyl N-[(2S)-2-fluoro-3-methylbutyl]carbamate
CID 144625472
tert-butyl N-[2-(propan-2-ylamino)propyl]carbamate
CID 103386965
tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
CID 86601426
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-3-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-3-oxopropyl)carbamate (CID 19791000) is tert-butyl N-(2-methyl-3-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-3-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-3-oxopropyl)carbamate is CC(C=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-3-oxopropyl)carbamate?
The InChIKey is HTBNREYQOZPEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(6-11)5-10-8(12)13-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12).
What are the key properties of tert-butyl N-(2-methyl-3-oxopropyl)carbamate?
tert-butyl N-(2-methyl-3-oxopropyl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-3-oxopropyl)carbamate is sourced from PubChem (CID 19791000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).