1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone

C21H29NO3 — CID 129349677

IUPAC1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
SMILESO=C(CC1CC(c2ccccc2)C1)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O
InChIInChI=1S/C21H29NO3/c23-20-8-10-25-14-18(20)19-7-4-9-22(19)21(24)13-15-11-17(12-15)16-5-2-1-3-6-16/h1-3,5-6,15,17-20,23H,4,7-14H2/t15?,17?,18-,19-,20+/m1/s1
InChIKeyBRAJJTZHZHMVSZ-FLLWYEDFSA-N
MW343.47 g/mol
LogP2.96
Rot. Bonds4

About 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone

1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone (PubChem CID 129349677) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
PubChem CID129349677
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
SMILESO=C(CC1CC(c2ccccc2)C1)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O
InChIInChI=1S/C21H29NO3/c23-20-8-10-25-14-18(20)19-7-4-9-22(19)21(24)13-15-11-17(12-15)16-5-2-1-3-6-16/h1-3,5-6,15,17-20,23H,4,7-14H2/t15?,17?,18-,19-,20+/m1/s1
InChIKeyBRAJJTZHZHMVSZ-FLLWYEDFSA-N
XLogP2.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone with MolForge

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Related Compounds

[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 128964038
(4-fluoronaphthalen-1-yl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447181
2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129447409
2-(2-chloro-6-fluorophenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 128965093
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129349691
3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129349673
2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346265
(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide
CID 129434540
2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346671
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447461
2-(5-fluoro-2-methoxyphenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 154738919
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447336

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone?
The IUPAC name of 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone (CID 129349677) is 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone?
The canonical SMILES for 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone is O=C(CC1CC(c2ccccc2)C1)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O.
What is the InChIKey of 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone?
The InChIKey is BRAJJTZHZHMVSZ-FLLWYEDFSA-N. The full InChI is InChI=1S/C21H29NO3/c23-20-8-10-25-14-18(20)19-7-4-9-22(19)21(24)13-15-11-17(12-15)16-5-2-1-3-6-16/h1-3,5-6,15,17-20,23H,4,7-14H2/t15?,17?,18-,19-,20+/m1/s1.
What are the key properties of 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone?
1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone has a molecular weight of 343.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone is sourced from PubChem (CID 129349677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).