tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate

C12H25NO3 — CID 23243729

IUPACtert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)[C@H](C)O
InChIInChI=1S/C12H25NO3/c1-6-7-8-10(9(2)14)13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyLCGQKAPNQDYWAG-UWVGGRQHSA-N
MW231.34 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate

tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate (PubChem CID 23243729) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
PubChem CID23243729
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)[C@H](C)O
InChIInChI=1S/C12H25NO3/c1-6-7-8-10(9(2)14)13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyLCGQKAPNQDYWAG-UWVGGRQHSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
methyl 2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetate
CID 21016958
tert-butyl N-decan-5-ylcarbamate
CID 174754300
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
tert-butyl N-(2-hydroxyhex-5-yn-3-yl)carbamate
CID 75091028
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl N-(1-cyclohexyl-4-hydroxypentan-3-yl)carbamate
CID 68758091
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate (CID 23243729) is tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C)(C)C)[C@H](C)O.
What is the InChIKey of tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate?
The InChIKey is LCGQKAPNQDYWAG-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H25NO3/c1-6-7-8-10(9(2)14)13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate?
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate is sourced from PubChem (CID 23243729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).