1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone

C20H27NO3 — CID 131683289

IUPAC1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone
SMILESC=CCO[C@@H]1CCN(C(=O)CC2(O)CCC2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H27NO3/c1-2-13-24-18-9-12-21(19(22)15-20(23)10-6-11-20)17(18)14-16-7-4-3-5-8-16/h2-5,7-8,17-18,23H,1,6,9-15H2/t17-,18+/m0/s1
InChIKeyXVZJDBNDSICVGZ-ZWKOTPCHSA-N
MW329.44 g/mol
LogP2.71
Rot. Bonds7

About 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone

1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone (PubChem CID 131683289) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone
PubChem CID131683289
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone
SMILESC=CCO[C@@H]1CCN(C(=O)CC2(O)CCC2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H27NO3/c1-2-13-24-18-9-12-21(19(22)15-20(23)10-6-11-20)17(18)14-16-7-4-3-5-8-16/h2-5,7-8,17-18,23H,1,6,9-15H2/t17-,18+/m0/s1
InChIKeyXVZJDBNDSICVGZ-ZWKOTPCHSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131683149
2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97470846
2-methoxy-1-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 124789186
2-(1-aminocyclobutyl)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79854779
[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-cyclopropylmethanone
CID 155877664
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391894
2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 111540770
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 131697074
(2,5-dimethylfuran-3-yl)-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124809911
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124820889
[(2S,3S)-2-benzyl-3-ethoxypyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470463

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone (CID 131683289) is 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone is C=CCO[C@@H]1CCN(C(=O)CC2(O)CCC2)[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone?
The InChIKey is XVZJDBNDSICVGZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-13-24-18-9-12-21(19(22)15-20(23)10-6-11-20)17(18)14-16-7-4-3-5-8-16/h2-5,7-8,17-18,23H,1,6,9-15H2/t17-,18+/m0/s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone?
1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone has a molecular weight of 329.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone is sourced from PubChem (CID 131683289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).