[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone

C19H22N2O2 — CID 131683149

IUPAC[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESC=CCO[C@@H]1CCN(C(=O)c2cc[nH]c2)[C@H]1Cc1ccccc1
InChIInChI=1S/C19H22N2O2/c1-2-12-23-18-9-11-21(19(22)16-8-10-20-14-16)17(18)13-15-6-4-3-5-7-15/h2-8,10,14,17-18,20H,1,9,11-13H2/t17-,18+/m0/s1
InChIKeyRNLDIZVSVFHYOY-ZWKOTPCHSA-N
MW310.40 g/mol
LogP3.04
Rot. Bonds6

About [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone

[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 131683149) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID131683149
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESC=CCO[C@@H]1CCN(C(=O)c2cc[nH]c2)[C@H]1Cc1ccccc1
InChIInChI=1S/C19H22N2O2/c1-2-12-23-18-9-11-21(19(22)16-8-10-20-14-16)17(18)13-15-6-4-3-5-7-15/h2-8,10,14,17-18,20H,1,9,11-13H2/t17-,18+/m0/s1
InChIKeyRNLDIZVSVFHYOY-ZWKOTPCHSA-N
XLogP3.04
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131688110
1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone
CID 131683289
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391894
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124820889
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131685105
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 97406726
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470143
[(2S,3S)-2-benzyl-3-ethoxypyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470463
[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133140606
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124822095
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470128
2-methoxy-1-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 124789186

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone (CID 131683149) is [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone is C=CCO[C@@H]1CCN(C(=O)c2cc[nH]c2)[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is RNLDIZVSVFHYOY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-12-23-18-9-11-21(19(22)16-8-10-20-14-16)17(18)13-15-6-4-3-5-7-15/h2-8,10,14,17-18,20H,1,9,11-13H2/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone?
[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 131683149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).