tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate

C23H25NO4 — CID 170463464

IUPACtert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25NO4/c1-23(2,3)28-21(25)20-14-9-13-18(16-20)10-7-8-15-24-22(26)27-17-19-11-5-4-6-12-19/h4-6,9,11-14,16H,8,15,17H2,1-3H3,(H,24,26)
InChIKeyOBQHJAFZCLFZOJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate

tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate (PubChem CID 170463464) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
PubChem CID170463464
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25NO4/c1-23(2,3)28-21(25)20-14-9-13-18(16-20)10-7-8-15-24-22(26)27-17-19-11-5-4-6-12-19/h4-6,9,11-14,16H,8,15,17H2,1-3H3,(H,24,26)
InChIKeyOBQHJAFZCLFZOJ-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
CID 58664814
benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
CID 170462643
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
CID 170463292
ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170463191
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid
CID 90228500
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate?
The IUPAC name of tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate (CID 170463464) is tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate.
What is the SMILES notation for tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate?
The canonical SMILES for tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate is CC(C)(C)OC(=O)c1cccc(C#CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate?
The InChIKey is OBQHJAFZCLFZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-23(2,3)28-21(25)20-14-9-13-18(16-20)10-7-8-15-24-22(26)27-17-19-11-5-4-6-12-19/h4-6,9,11-14,16H,8,15,17H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate?
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate has a molecular weight of 379.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate is sourced from PubChem (CID 170463464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).