[(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate

C13H27NO3 — CID 175214488

IUPAC[(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate
SMILESCC(C)CCC[C@@H](CO)OC(=O)NC(C)(C)C
InChIInChI=1S/C13H27NO3/c1-10(2)7-6-8-11(9-15)17-12(16)14-13(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,14,16)/t11-/m0/s1
InChIKeyGLMSNONXFJFRAT-NSHDSACASA-N
MW245.36 g/mol
LogP2.70
Rot. Bonds6

About [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate

[(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate (PubChem CID 175214488) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate
PubChem CID175214488
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name[(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate
SMILESCC(C)CCC[C@@H](CO)OC(=O)NC(C)(C)C
InChIInChI=1S/C13H27NO3/c1-10(2)7-6-8-11(9-15)17-12(16)14-13(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,14,16)/t11-/m0/s1
InChIKeyGLMSNONXFJFRAT-NSHDSACASA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate (CID 175214488) is [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate is CC(C)CCC[C@@H](CO)OC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate?
The InChIKey is GLMSNONXFJFRAT-NSHDSACASA-N. The full InChI is InChI=1S/C13H27NO3/c1-10(2)7-6-8-11(9-15)17-12(16)14-13(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,14,16)/t11-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate?
[(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate has a molecular weight of 245.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-6-methylheptan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175214488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).