[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate

C17H21NO2 — CID 99943263

IUPAC[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
SMILESC#CCN1CC[C@](OC(=O)CC)(c2ccccc2)[C@@H]1C
InChIInChI=1S/C17H21NO2/c1-4-12-18-13-11-17(14(18)3,20-16(19)5-2)15-9-7-6-8-10-15/h1,6-10,14H,5,11-13H2,2-3H3/t14-,17+/m0/s1
InChIKeyKLGHDMOBCKWGTK-WMLDXEAASA-N
MW271.36 g/mol
LogP2.56
Rot. Bonds4

About [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate

[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate (PubChem CID 99943263) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
PubChem CID99943263
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
SMILESC#CCN1CC[C@](OC(=O)CC)(c2ccccc2)[C@@H]1C
InChIInChI=1S/C17H21NO2/c1-4-12-18-13-11-17(14(18)3,20-16(19)5-2)15-9-7-6-8-10-15/h1,6-10,14H,5,11-13H2,2-3H3/t14-,17+/m0/s1
InChIKeyKLGHDMOBCKWGTK-WMLDXEAASA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate
CID 3053117
2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
CID 24845621
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate
CID 3049045
[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 97299990
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
CID 3049044
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
CID 70147210
[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
CID 11894409
bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(3-pyrrolidin-1-ylpropyl)piperidin-4-yl] propanoate
CID 3041645
(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
CID 117067300
(1-methyl-4-phenyl-4-propanoyloxypiperidin-3-yl) furan-2-carboxylate
CID 12929320

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate?
The IUPAC name of [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate (CID 99943263) is [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate.
What is the SMILES notation for [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate?
The canonical SMILES for [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate is C#CCN1CC[C@](OC(=O)CC)(c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate?
The InChIKey is KLGHDMOBCKWGTK-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-12-18-13-11-17(14(18)3,20-16(19)5-2)15-9-7-6-8-10-15/h1,6-10,14H,5,11-13H2,2-3H3/t14-,17+/m0/s1.
What are the key properties of [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate?
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate has a molecular weight of 271.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate is sourced from PubChem (CID 99943263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).