tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate

C21H23NO3 — CID 176508099

IUPACtert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
SMILESC#Cc1cc(CNC(=O)OC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-5-18-13-17(14-22-20(23)25-21(2,3)4)11-12-19(18)24-15-16-9-7-6-8-10-16/h1,6-13H,14-15H2,2-4H3,(H,22,23)
InChIKeyUDQGJTYEWVHDRS-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate

tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate (PubChem CID 176508099) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
PubChem CID176508099
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
SMILESC#Cc1cc(CNC(=O)OC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-5-18-13-17(14-22-20(23)25-21(2,3)4)11-12-19(18)24-15-16-9-7-6-8-10-16/h1,6-13H,14-15H2,2-4H3,(H,22,23)
InChIKeyUDQGJTYEWVHDRS-UHFFFAOYSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.27
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-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate
CID 56975903
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate (CID 176508099) is tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate is C#Cc1cc(CNC(=O)OC(C)(C)C)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate?
The InChIKey is UDQGJTYEWVHDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-5-18-13-17(14-22-20(23)25-21(2,3)4)11-12-19(18)24-15-16-9-7-6-8-10-16/h1,6-13H,14-15H2,2-4H3,(H,22,23).
What are the key properties of tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate?
tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 176508099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).