1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid

C22H21NO4 — CID 170463321

IUPAC1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCCC#Cc1ccc(C2(C(=O)O)CC2)cc1)OCc1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(25)22(13-14-22)19-11-9-17(10-12-19)6-4-5-15-23-21(26)27-16-18-7-2-1-3-8-18/h1-3,7-12H,5,13-16H2,(H,23,26)(H,24,25)
InChIKeyLFEMGVFOHMOWMM-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.47
Rot. Bonds6

About 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170463321) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID170463321
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCCC#Cc1ccc(C2(C(=O)O)CC2)cc1)OCc1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(25)22(13-14-22)19-11-9-17(10-12-19)6-4-5-15-23-21(26)27-16-18-7-2-1-3-8-18/h1-3,7-12H,5,13-16H2,(H,23,26)(H,24,25)
InChIKeyLFEMGVFOHMOWMM-UHFFFAOYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate
CID 170463505
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
CID 170462709
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid (CID 170463321) is 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid is O=C(NCCC#Cc1ccc(C2(C(=O)O)CC2)cc1)OCc1ccccc1.
What is the InChIKey of 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LFEMGVFOHMOWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c24-20(25)22(13-14-22)19-11-9-17(10-12-19)6-4-5-15-23-21(26)27-16-18-7-2-1-3-8-18/h1-3,7-12H,5,13-16H2,(H,23,26)(H,24,25).
What are the key properties of 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170463321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).