tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate

C17H23NO3 — CID 11231573

IUPACtert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
SMILESC#CCCN(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-6-7-12-18(16(19)21-17(2,3)4)13-14-8-10-15(20-5)11-9-14/h1,8-11H,7,12-13H2,2-5H3
InChIKeyUIQIIMJSOQCHTD-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 11231573) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID11231573
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
SMILESC#CCCN(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-6-7-12-18(16(19)21-17(2,3)4)13-14-8-10-15(20-5)11-9-14/h1,8-11H,7,12-13H2,2-5H3
InChIKeyUIQIIMJSOQCHTD-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
CID 164888535
tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
CID 165471220
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
tert-butyl N-ethyl-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 87418131
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 68716364
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate (CID 11231573) is tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate is C#CCCN(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is UIQIIMJSOQCHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-6-7-12-18(16(19)21-17(2,3)4)13-14-8-10-15(20-5)11-9-14/h1,8-11H,7,12-13H2,2-5H3.
What are the key properties of tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 11231573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).