tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate

C15H31NO3 — CID 91698916

IUPACtert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
SMILESCCCC[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO3/c1-7-8-9-13(17)12(10-11(2)3)16-14(18)19-15(4,5)6/h11-13,17H,7-10H2,1-6H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyPEWWRMYXFMSTHK-STQMWFEESA-N
MW273.42 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate

tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate (PubChem CID 91698916) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
PubChem CID91698916
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Nametert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
SMILESCCCC[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO3/c1-7-8-9-13(17)12(10-11(2)3)16-14(18)19-15(4,5)6/h11-13,17H,7-10H2,1-6H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyPEWWRMYXFMSTHK-STQMWFEESA-N
XLogP3.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
CID 10872166
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-5-hydroxynonan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10623727
tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate
CID 88682044
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 57110604
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate (CID 91698916) is tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate is CCCC[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate?
The InChIKey is PEWWRMYXFMSTHK-STQMWFEESA-N. The full InChI is InChI=1S/C15H31NO3/c1-7-8-9-13(17)12(10-11(2)3)16-14(18)19-15(4,5)6/h11-13,17H,7-10H2,1-6H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate?
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate has a molecular weight of 273.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate is sourced from PubChem (CID 91698916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).