tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate

C16H21NO3 — CID 131215086

IUPACtert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
SMILESC#C[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-5-14(17-15(18)20-16(2,3)4)12-19-11-13-9-7-6-8-10-13/h1,6-10,14H,11-12H2,2-4H3,(H,17,18)/t14-/m1/s1
InChIKeyQTCDDDWUHTWFGA-CQSZACIVSA-N
MW275.35 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate

tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate (PubChem CID 131215086) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
PubChem CID131215086
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
SMILESC#C[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-5-14(17-15(18)20-16(2,3)4)12-19-11-13-9-7-6-8-10-13/h1,6-10,14H,11-12H2,2-4H3,(H,17,18)/t14-/m1/s1
InChIKeyQTCDDDWUHTWFGA-CQSZACIVSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
tert-butyl N-[(2S)-5-methyl-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165471088
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
CID 171548047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate (CID 131215086) is tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate is C#C[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate?
The InChIKey is QTCDDDWUHTWFGA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-14(17-15(18)20-16(2,3)4)12-19-11-13-9-7-6-8-10-13/h1,6-10,14H,11-12H2,2-4H3,(H,17,18)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate?
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate has a molecular weight of 275.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate is sourced from PubChem (CID 131215086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).