[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

C20H27NO4 — CID 129447336

IUPAC[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCC2CC2)cc1)N1CCC[C@@H]1[C@H]1COCC[C@H]1O
InChIInChI=1S/C20H27NO4/c22-19-9-11-24-13-17(19)18-2-1-10-21(18)20(23)15-5-7-16(8-6-15)25-12-14-3-4-14/h5-8,14,17-19,22H,1-4,9-13H2/t17-,18-,19-/m1/s1
InChIKeyHNQHJKBSQPKKHY-GUDVDZBRSA-N
MW345.44 g/mol
LogP2.48
Rot. Bonds5

About [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 129447336) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
PubChem CID129447336
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCC2CC2)cc1)N1CCC[C@@H]1[C@H]1COCC[C@H]1O
InChIInChI=1S/C20H27NO4/c22-19-9-11-24-13-17(19)18-2-1-10-21(18)20(23)15-5-7-16(8-6-15)25-12-14-3-4-14/h5-8,14,17-19,22H,1-4,9-13H2/t17-,18-,19-/m1/s1
InChIKeyHNQHJKBSQPKKHY-GUDVDZBRSA-N
XLogP2.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447339
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447461
[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 129491176
(2R)-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370683
2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346671
(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447494
[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129349776
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 128965133
(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349773
3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129447177
2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346265
(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349780

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (CID 129447336) is [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc(OCC2CC2)cc1)N1CCC[C@@H]1[C@H]1COCC[C@H]1O.
What is the InChIKey of [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is HNQHJKBSQPKKHY-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H27NO4/c22-19-9-11-24-13-17(19)18-2-1-10-21(18)20(23)15-5-7-16(8-6-15)25-12-14-3-4-14/h5-8,14,17-19,22H,1-4,9-13H2/t17-,18-,19-/m1/s1.
What are the key properties of [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 345.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129447336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).