tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate

C12H23NO3 — CID 11535949

IUPACtert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](C=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-7-9(2)10(8-14)13(6)11(15)16-12(3,4)5/h8-10H,7H2,1-6H3/t9-,10+/m0/s1
InChIKeyZOKXTMUBHLTAJO-VHSXEESVSA-N
MW229.32 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11535949) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11535949
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](C=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-7-9(2)10(8-14)13(6)11(15)16-12(3,4)5/h8-10H,7H2,1-6H3/t9-,10+/m0/s1
InChIKeyZOKXTMUBHLTAJO-VHSXEESVSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

((S)-1-Formyl-2-methyl-butyl)-carbamic acid tert-butyl ester
CID 11053055
((R)-1-Formyl-2-methyl-butyl)-carbamic acid tert-butyl ester
CID 44326653
Tert-butyl 2-formyl-3-methylpyrrolidine-1-carboxylate
CID 87098611
Tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate
CID 118989094
tert-butyl N-(3-formylcyclobutyl)-N-methylcarbamate
CID 164574198
1,1-Dimethylethyl N-((1S,2S)-1-formyl-2-methylbutyl)carbamate
CID 11390272
tert-butyl N-(1-formylcyclobutyl)-N-methylcarbamate
CID 144327442
(S)-(1-Formyl-3-methyl-butyl)-methyl-carbamic acid tert-butyl ester
CID 54220075
(2R,3S)-tert-butyl 2-ethyl-3-formylaziridine-1-carboxylate
CID 90121328
tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate
CID 145346293
tert-Butyl (3-methyl-1-oxopentan-2-yl)carbamate
CID 15642369
tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 134939991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate (CID 11535949) is tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@@H](C=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZOKXTMUBHLTAJO-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO3/c1-7-9(2)10(8-14)13(6)11(15)16-12(3,4)5/h8-10H,7H2,1-6H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11535949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).