[(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone

C19H20N2O2 — CID 166368202

IUPAC[(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone
SMILESC#CCO[C@@H]1CCN(C(=O)c2ccc(Cn3cccc3)cc2)C1
InChIInChI=1S/C19H20N2O2/c1-2-13-23-18-9-12-21(15-18)19(22)17-7-5-16(6-8-17)14-20-10-3-4-11-20/h1,3-8,10-11,18H,9,12-15H2/t18-/m1/s1
InChIKeyLGWMRVPOIGCUBV-GOSISDBHSA-N
MW308.38 g/mol
LogP2.40
Rot. Bonds5

About [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone

[(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone (PubChem CID 166368202) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone
PubChem CID166368202
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name[(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone
SMILESC#CCO[C@@H]1CCN(C(=O)c2ccc(Cn3cccc3)cc2)C1
InChIInChI=1S/C19H20N2O2/c1-2-13-23-18-9-12-21(15-18)19(22)17-7-5-16(6-8-17)14-20-10-3-4-11-20/h1,3-8,10-11,18H,9,12-15H2/t18-/m1/s1
InChIKeyLGWMRVPOIGCUBV-GOSISDBHSA-N
XLogP2.40
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
CID 90505298
[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 129357837
4-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]benzamide
CID 119152144
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758
4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628749
[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129452854
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341930
1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
CID 119166204
[4-(aminomethyl)phenyl]-(3-ethoxypiperidin-1-yl)methanone
CID 54985369
[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 129358042
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 119105495

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone (CID 166368202) is [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone is C#CCO[C@@H]1CCN(C(=O)c2ccc(Cn3cccc3)cc2)C1.
What is the InChIKey of [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone?
The InChIKey is LGWMRVPOIGCUBV-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-2-13-23-18-9-12-21(15-18)19(22)17-7-5-16(6-8-17)14-20-10-3-4-11-20/h1,3-8,10-11,18H,9,12-15H2/t18-/m1/s1.
What are the key properties of [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone?
[(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone has a molecular weight of 308.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 166368202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).