tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate

C9H17NO3 — CID 10241556

IUPACtert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1
InChIKeyNBDAUFXJXMBQRC-ZETCQYMHSA-N
MW187.24 g/mol
LogP1.49
Rot. Bonds3

About tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate (PubChem CID 10241556) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate
PubChem CID10241556
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1
InChIKeyNBDAUFXJXMBQRC-ZETCQYMHSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate (CID 10241556) is tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate is CC[C@@H](C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate?
The InChIKey is NBDAUFXJXMBQRC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10241556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).