[3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone

C18H24N2O2 — CID 154880038

IUPAC[3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(OCC2CN2C2CCC2)c1)N1CCCC1
InChIInChI=1S/C18H24N2O2/c21-18(19-9-1-2-10-19)14-5-3-8-17(11-14)22-13-16-12-20(16)15-6-4-7-15/h3,5,8,11,15-16H,1-2,4,6-7,9-10,12-13H2
InChIKeyMQRQSXQZGXGZQG-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.54
Rot. Bonds5

About [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone

[3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 154880038) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID154880038
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name[3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(OCC2CN2C2CCC2)c1)N1CCCC1
InChIInChI=1S/C18H24N2O2/c21-18(19-9-1-2-10-19)14-5-3-8-17(11-14)22-13-16-12-20(16)15-6-4-7-15/h3,5,8,11,15-16H,1-2,4,6-7,9-10,12-13H2
InChIKeyMQRQSXQZGXGZQG-UHFFFAOYSA-N
XLogP2.54
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 92900752
2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 50846653
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
[(2S)-oxolan-2-yl]-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 92900914
[(2S)-oxolan-2-yl]-[(3R)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 92900912
4-[(3S)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900771
(4-cyclobutyl-1,4-diazepan-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 11175983
[3-[[1-(2-methylbenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50847103
2-(2-chlorophenyl)-1-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 92900858
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846654

Frequently Asked Questions

What is the IUPAC name of [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone (CID 154880038) is [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cccc(OCC2CN2C2CCC2)c1)N1CCCC1.
What is the InChIKey of [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is MQRQSXQZGXGZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-18(19-9-1-2-10-19)14-5-3-8-17(11-14)22-13-16-12-20(16)15-6-4-7-15/h3,5,8,11,15-16H,1-2,4,6-7,9-10,12-13H2.
What are the key properties of [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone?
[3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 300.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 154880038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).