2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone

C19H27NO3 — CID 97015364

IUPAC2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1(CO)CC1)N1CC[C@H](OCCCc2ccccc2)C1
InChIInChI=1S/C19H27NO3/c21-15-19(9-10-19)13-18(22)20-11-8-17(14-20)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17,21H,4,7-15H2/t17-/m0/s1
InChIKeyCJAPYRXFYYQSBE-KRWDZBQOSA-N
MW317.43 g/mol
LogP2.40
Rot. Bonds8

About 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone

2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone (PubChem CID 97015364) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
PubChem CID97015364
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1(CO)CC1)N1CC[C@H](OCCCc2ccccc2)C1
InChIInChI=1S/C19H27NO3/c21-15-19(9-10-19)13-18(22)20-11-8-17(14-20)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17,21H,4,7-15H2/t17-/m0/s1
InChIKeyCJAPYRXFYYQSBE-KRWDZBQOSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
(1-methoxycyclopentyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 166225739
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977041
furan-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860926
4-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]benzamide
CID 119152144
2-amino-2-phenyl-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119341905
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316
furan-3-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71976252
1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119940328
(3S)-3-(3-phenylpropoxy)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 96560292
(2-methyl-1H-pyrrol-3-yl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860925

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone (CID 97015364) is 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone is O=C(CC1(CO)CC1)N1CC[C@H](OCCCc2ccccc2)C1.
What is the InChIKey of 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is CJAPYRXFYYQSBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO3/c21-15-19(9-10-19)13-18(22)20-11-8-17(14-20)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17,21H,4,7-15H2/t17-/m0/s1.
What are the key properties of 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone?
2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97015364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).