(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone

C16H22N2O2 — CID 62068728

IUPAC(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
SMILESNC1CCN(C(=O)C2CCCOC2c2ccccc2)C1
InChIInChI=1S/C16H22N2O2/c17-13-8-9-18(11-13)16(19)14-7-4-10-20-15(14)12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,17H2
InChIKeyAQXUQTRUYAYTTI-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.71
Rot. Bonds2

About (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone

(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone (PubChem CID 62068728) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
PubChem CID62068728
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
SMILESNC1CCN(C(=O)C2CCCOC2c2ccccc2)C1
InChIInChI=1S/C16H22N2O2/c17-13-8-9-18(11-13)16(19)14-7-4-10-20-15(14)12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,17H2
InChIKeyAQXUQTRUYAYTTI-UHFFFAOYSA-N
XLogP1.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-methylpyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 103575804
(4-methylpiperazin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 56816540
(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401034
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-phenyloxan-3-yl)methanone
CID 119622592
2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide
CID 94463077
1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
CID 95589815
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
CID 125153754
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
[(3R)-3-aminopyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 94339947
[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119577255
(4-aminooxolan-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 66236076

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone (CID 62068728) is (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone is NC1CCN(C(=O)C2CCCOC2c2ccccc2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone?
The InChIKey is AQXUQTRUYAYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-13-8-9-18(11-13)16(19)14-7-4-10-20-15(14)12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,17H2.
What are the key properties of (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone?
(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone has a molecular weight of 274.36 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone is sourced from PubChem (CID 62068728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).