tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate

C15H31NO3 — CID 91698915

IUPACtert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(C)(C)C
InChIInChI=1S/C15H31NO3/c1-10(2)9-11(12(17)14(3,4)5)16-13(18)19-15(6,7)8/h10-12,17H,9H2,1-8H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyPERVWJLCUJAFET-NWDGAFQWSA-N
MW273.42 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate (PubChem CID 91698915) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate
PubChem CID91698915
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Nametert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(C)(C)C
InChIInChI=1S/C15H31NO3/c1-10(2)9-11(12(17)14(3,4)5)16-13(18)19-15(6,7)8/h10-12,17H,9H2,1-8H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyPERVWJLCUJAFET-NWDGAFQWSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate (CID 91698915) is tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate?
The InChIKey is PERVWJLCUJAFET-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H31NO3/c1-10(2)9-11(12(17)14(3,4)5)16-13(18)19-15(6,7)8/h10-12,17H,9H2,1-8H3,(H,16,18)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate has a molecular weight of 273.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-hydroxy-2,2,6-trimethylheptan-4-yl]carbamate is sourced from PubChem (CID 91698915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).