tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate

C12H25NO3 — CID 56637742

IUPACtert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate
SMILESCOC[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-9(2)7-10(8-15-6)13-11(14)16-12(3,4)5/h9-10H,7-8H2,1-6H3,(H,13,14)/t10-/m0/s1
InChIKeyBCGIFDMPHMXOBW-JTQLQIEISA-N
MW231.34 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate (PubChem CID 56637742) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate
PubChem CID56637742
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate
SMILESCOC[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-9(2)7-10(8-15-6)13-11(14)16-12(3,4)5/h9-10H,7-8H2,1-6H3,(H,13,14)/t10-/m0/s1
InChIKeyBCGIFDMPHMXOBW-JTQLQIEISA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate (CID 56637742) is tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate is COC[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate?
The InChIKey is BCGIFDMPHMXOBW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25NO3/c1-9(2)7-10(8-15-6)13-11(14)16-12(3,4)5/h9-10H,7-8H2,1-6H3,(H,13,14)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-methoxy-4-methylpentan-2-yl]carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.57, 5 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-methoxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 56637742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).