4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid

C15H17NO4 — CID 18617833

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-14(19)16-10-4-5-11-6-8-12(9-7-11)13(17)18/h6-9H,10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyKLEOGMIQXXYFJT-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.26
Rot. Bonds2

About 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid (PubChem CID 18617833) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid
PubChem CID18617833
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-14(19)16-10-4-5-11-6-8-12(9-7-11)13(17)18/h6-9H,10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyKLEOGMIQXXYFJT-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid
CID 853605
4-(1-{[(Tert-butoxy)carbonyl]amino}ethyl)benzoic acid
CID 11983731
(S)-4-(1-Boc-amino-ethyl)-benzoic acid
CID 51358474
4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]benzoic acid
CID 14560601
4-(2-{[(Tert-butoxy)carbonyl]amino}ethyl)benzoic acid
CID 16640905
4-((((Tert-butoxy)carbonyl)amino)methyl)-3-fluorobenzoic acid
CID 23023165
2-(2-{[(Tert-butoxy)carbonyl]amino}ethyl)benzoic acid
CID 64233897
(R)-4-(1-((tert-butoxycarbonyl)amino)ethyl)benzoic acid
CID 66706359
3-[1-({[(Tert-butoxy)carbonyl]amino}methyl)cyclopropyl]benzoic acid
CID 146081938
4-({[(Tert-butoxy)carbonyl]amino}methyl)-3,5-dimethylbenzoic acid
CID 137928442
3-(2-{[(Tert-butoxy)carbonyl]amino}-1,1-difluoroethyl)benzoic acid
CID 154878490
4-((1S)-2-(((tert-butoxy)carbonyl)amino)-1-hydroxyethyl)benzoic acid
CID 167717122

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid (CID 18617833) is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid is CC(C)(C)OC(=O)NCC#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid?
The InChIKey is KLEOGMIQXXYFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,3)20-14(19)16-10-4-5-11-6-8-12(9-7-11)13(17)18/h6-9H,10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 18617833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).