tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate

C12H25NO3 — CID 87063359

IUPACtert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
SMILESCC(C)C[C@@H](CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-9(2)8-10(6-7-14)13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t10-/m1/s1
InChIKeyWDNUNTNGUOKMFE-SNVBAGLBSA-N
MW231.34 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate

tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate (PubChem CID 87063359) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
PubChem CID87063359
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
SMILESCC(C)C[C@@H](CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-9(2)8-10(6-7-14)13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t10-/m1/s1
InChIKeyWDNUNTNGUOKMFE-SNVBAGLBSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
tert-butyl N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]carbamate
CID 53259998
tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
CID 23598208
3-aminopentane-1,5-diol;tert-butyl N-(1,5-dihydroxypentan-3-yl)carbamate
CID 161209613
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[(4S)-6-carbamoyl-2,8-dimethylnonan-4-yl]carbamate
CID 10805236
tert-butyl N-[4-(4-methylpentan-2-ylamino)butan-2-yl]carbamate
CID 103901742
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 144940972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate (CID 87063359) is tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate is CC(C)C[C@@H](CCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate?
The InChIKey is WDNUNTNGUOKMFE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H25NO3/c1-9(2)8-10(6-7-14)13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate is sourced from PubChem (CID 87063359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).