tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate

C17H23NO4 — CID 10756971

IUPACtert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate
SMILESCO[C@H](C#Cc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(12-19)15(21-4)11-10-13-8-6-5-7-9-13/h5-9,14-15,19H,12H2,1-4H3,(H,18,20)/t14-,15+/m0/s1
InChIKeyBNNWOQHFWAXAOT-LSDHHAIUSA-N
MW305.37 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate (PubChem CID 10756971) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate
PubChem CID10756971
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate
SMILESCO[C@H](C#Cc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(12-19)15(21-4)11-10-13-8-6-5-7-9-13/h5-9,14-15,19H,12H2,1-4H3,(H,18,20)/t14-,15+/m0/s1
InChIKeyBNNWOQHFWAXAOT-LSDHHAIUSA-N
XLogP1.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
tert-butyl N-[3-hydroxy-1-(4-hydroxyphenyl)-1-phenylpropan-2-yl]carbamate
CID 122360905
tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate
CID 123583307
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
CID 138963266
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
CID 172548452
tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate
CID 134957393
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate (CID 10756971) is tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate is CO[C@H](C#Cc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate?
The InChIKey is BNNWOQHFWAXAOT-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(12-19)15(21-4)11-10-13-8-6-5-7-9-13/h5-9,14-15,19H,12H2,1-4H3,(H,18,20)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate has a molecular weight of 305.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate is sourced from PubChem (CID 10756971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).