N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C15H18N2O2 — CID 170438638

IUPACN-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC#Cc1ccc(C(C)NC(=O)C2CC(O)CN2)cc1
InChIInChI=1S/C15H18N2O2/c1-3-11-4-6-12(7-5-11)10(2)17-15(19)14-8-13(18)9-16-14/h1,4-7,10,13-14,16,18H,8-9H2,2H3,(H,17,19)
InChIKeyNATFJNRFHHHIIS-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.57
Rot. Bonds3

About N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170438638) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID170438638
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC#Cc1ccc(C(C)NC(=O)C2CC(O)CN2)cc1
InChIInChI=1S/C15H18N2O2/c1-3-11-4-6-12(7-5-11)10(2)17-15(19)14-8-13(18)9-16-14/h1,4-7,10,13-14,16,18H,8-9H2,2H3,(H,17,19)
InChIKeyNATFJNRFHHHIIS-UHFFFAOYSA-N
XLogP0.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702940
4-hydroxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43699561
N-[1-(3,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702101
N-[(1S)-1-(4-ethynylphenyl)ethyl]cyclopropanecarboxamide
CID 87085186
(2R,4R)-4-hydroxy-N-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 124692825
N-[1-(3-bromophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43699119
N-[(1R)-1-(2-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 81378542
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 169000409
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126619720
4-hydroxy-N-[(1S)-1-(2-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81380061
[5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
CID 175909303
4-methoxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 61213616

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170438638) is N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1ccc(C(C)NC(=O)C2CC(O)CN2)cc1.
What is the InChIKey of N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NATFJNRFHHHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-11-4-6-12(7-5-11)10(2)17-15(19)14-8-13(18)9-16-14/h1,4-7,10,13-14,16,18H,8-9H2,2H3,(H,17,19).
What are the key properties of N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170438638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).