1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone

C17H23NO3 — CID 164633571

IUPAC1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@H]1CN(C(=O)COCc2ccccc2)C[C@]1(O)C1CC1
InChIInChI=1S/C17H23NO3/c1-13-9-18(12-17(13,20)15-7-8-15)16(19)11-21-10-14-5-3-2-4-6-14/h2-6,13,15,20H,7-12H2,1H3/t13-,17+/m0/s1
InChIKeyJWGZRYBQVVDBEA-SUMWQHHRSA-N
MW289.37 g/mol
LogP1.82
Rot. Bonds5

About 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 164633571) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID164633571
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@H]1CN(C(=O)COCc2ccccc2)C[C@]1(O)C1CC1
InChIInChI=1S/C17H23NO3/c1-13-9-18(12-17(13,20)15-7-8-15)16(19)11-21-10-14-5-3-2-4-6-14/h2-6,13,15,20H,7-12H2,1H3/t13-,17+/m0/s1
InChIKeyJWGZRYBQVVDBEA-SUMWQHHRSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 164633571) is 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is C[C@H]1CN(C(=O)COCc2ccccc2)C[C@]1(O)C1CC1.
What is the InChIKey of 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is JWGZRYBQVVDBEA-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-9-18(12-17(13,20)15-7-8-15)16(19)11-21-10-14-5-3-2-4-6-14/h2-6,13,15,20H,7-12H2,1H3/t13-,17+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 289.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 164633571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).