methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C15H16N2O4 — CID 174878738

IUPACmethyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC#Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OC)cc1
InChIInChI=1S/C15H16N2O4/c1-3-10-4-6-11(7-5-10)16-14(19)13-8-12(18)9-17(13)15(20)21-2/h1,4-7,12-13,18H,8-9H2,2H3,(H,16,19)
InChIKeyGHJVFCFYICCLLD-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.81
Rot. Bonds2

About methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 174878738) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID174878738
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC#Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OC)cc1
InChIInChI=1S/C15H16N2O4/c1-3-10-4-6-11(7-5-10)16-14(19)13-8-12(18)9-17(13)15(20)21-2/h1,4-7,12-13,18H,8-9H2,2H3,(H,16,19)
InChIKeyGHJVFCFYICCLLD-UHFFFAOYSA-N
XLogP0.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59902809
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11248225
2-methylpropyl (2S,4R)-2-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1233021
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 774384
phenyl 2-[(4-bromophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 3112485
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
phenyl (2S,4R)-4-hydroxy-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126189043
phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1120674
2-methylpropyl 2-[[4-(1-adamantyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 3761596
2-N-(4-ethoxyphenyl)-1-N-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 6488163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 174878738) is methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is C#Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GHJVFCFYICCLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-10-4-6-11(7-5-10)16-14(19)13-8-12(18)9-17(13)15(20)21-2/h1,4-7,12-13,18H,8-9H2,2H3,(H,16,19).
What are the key properties of methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 174878738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).