prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate

C15H17NO4 — CID 82534103

IUPACprop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
SMILESC#CCOC(=O)c1cccc(NCC(C)C(=O)OC)c1
InChIInChI=1S/C15H17NO4/c1-4-8-20-15(18)12-6-5-7-13(9-12)16-10-11(2)14(17)19-3/h1,5-7,9,11,16H,8,10H2,2-3H3
InChIKeyXNMKIQDHZJVZPI-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.70
Rot. Bonds6

About prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate

prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate (PubChem CID 82534103) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
PubChem CID82534103
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameprop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
SMILESC#CCOC(=O)c1cccc(NCC(C)C(=O)OC)c1
InChIInChI=1S/C15H17NO4/c1-4-8-20-15(18)12-6-5-7-13(9-12)16-10-11(2)14(17)19-3/h1,5-7,9,11,16H,8,10H2,2-3H3
InChIKeyXNMKIQDHZJVZPI-UHFFFAOYSA-N
XLogP1.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563
prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
CID 82534190
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate
CID 82534175
methyl 3-(2-phenylpropylamino)benzoate
CID 43321749
methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The IUPAC name of prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate (CID 82534103) is prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate.
What is the SMILES notation for prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The canonical SMILES for prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate is C#CCOC(=O)c1cccc(NCC(C)C(=O)OC)c1.
What is the InChIKey of prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The InChIKey is XNMKIQDHZJVZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-8-20-15(18)12-6-5-7-13(9-12)16-10-11(2)14(17)19-3/h1,5-7,9,11,16H,8,10H2,2-3H3.
What are the key properties of prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate has a molecular weight of 275.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate is sourced from PubChem (CID 82534103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).