tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate

C16H29NO3 — CID 11391949

IUPACtert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate
SMILESC#C[C@H]([C@@H](O)C(C)C)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H29NO3/c1-9-12(14(18)11(4)5)13(10(2)3)17-15(19)20-16(6,7)8/h1,10-14,18H,2-8H3,(H,17,19)/t12-,13-,14-/m0/s1
InChIKeySONXEPJODJXZNR-IHRRRGAJSA-N
MW283.41 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate

tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate (PubChem CID 11391949) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate
PubChem CID11391949
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate
SMILESC#C[C@H]([C@@H](O)C(C)C)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H29NO3/c1-9-12(14(18)11(4)5)13(10(2)3)17-15(19)20-16(6,7)8/h1,10-14,18H,2-8H3,(H,17,19)/t12-,13-,14-/m0/s1
InChIKeySONXEPJODJXZNR-IHRRRGAJSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
CID 11322160
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
(2R,3S)-2-fluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 130606798
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099
tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate
CID 6917568
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate (CID 11391949) is tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate is C#C[C@H]([C@@H](O)C(C)C)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate?
The InChIKey is SONXEPJODJXZNR-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H29NO3/c1-9-12(14(18)11(4)5)13(10(2)3)17-15(19)20-16(6,7)8/h1,10-14,18H,2-8H3,(H,17,19)/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate?
tert-butyl N-[(3S,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate has a molecular weight of 283.41 g/mol, XLogP of 2.80, 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,4S,5S)-4-ethynyl-5-hydroxy-2,6-dimethylheptan-3-yl]carbamate is sourced from PubChem (CID 11391949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).