tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate

C13H23NO2 — CID 129203415

IUPACtert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate
SMILESC#C[C@@H](CCC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-11(9-8-10(2)3)14-12(15)16-13(4,5)6/h1,10-11H,8-9H2,2-6H3,(H,14,15)/t11-/m0/s1
InChIKeyNDUYLKOUYFVVKL-NSHDSACASA-N
MW225.33 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate

tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate (PubChem CID 129203415) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate
PubChem CID129203415
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate
SMILESC#C[C@@H](CCC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-11(9-8-10(2)3)14-12(15)16-13(4,5)6/h1,10-11H,8-9H2,2-6H3,(H,14,15)/t11-/m0/s1
InChIKeyNDUYLKOUYFVVKL-NSHDSACASA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
CID 45092127
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
(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
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205
tert-butyl N-(2-hydroxyhex-5-yn-3-yl)carbamate
CID 75091028
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate
CID 167012498
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-methyl-1-oxohexan-2-yl]carbamate
CID 22942156
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate (CID 129203415) is tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate is C#C[C@@H](CCC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate?
The InChIKey is NDUYLKOUYFVVKL-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO2/c1-7-11(9-8-10(2)3)14-12(15)16-13(4,5)6/h1,10-11H,8-9H2,2-6H3,(H,14,15)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate?
tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate has a molecular weight of 225.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate is sourced from PubChem (CID 129203415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).