(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

C17H26N2O3 — CID 100865014

IUPAC(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](OC[C@H]1CCCCO1)C(=O)N1CCC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C17H26N2O3/c1-13(22-12-14-6-2-3-11-21-14)17(20)19-10-5-8-16(19)15-7-4-9-18-15/h4,7,9,13-14,16,18H,2-3,5-6,8,10-12H2,1H3/t13-,14+,16+/m0/s1
InChIKeyOQTPKVWPPNNVIE-SQWLQELKSA-N
MW306.41 g/mol
LogP2.65
Rot. Bonds5

About (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 100865014) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID100865014
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](OC[C@H]1CCCCO1)C(=O)N1CCC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C17H26N2O3/c1-13(22-12-14-6-2-3-11-21-14)17(20)19-10-5-8-16(19)15-7-4-9-18-15/h4,7,9,13-14,16,18H,2-3,5-6,8,10-12H2,1H3/t13-,14+,16+/m0/s1
InChIKeyOQTPKVWPPNNVIE-SQWLQELKSA-N
XLogP2.65
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47323235
(2S)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 129427663
(2R)-1-[2-(oxan-2-ylmethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371915
(2S)-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 96999340
(2S)-1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 100858205
(3R)-4-[(2S)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3-phenylpiperazin-2-one
CID 124832520
(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95169468
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95348972
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 79203456
1-[2-(hydroxymethyl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
CID 167981032
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
CID 100899754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 100865014) is (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is C[C@H](OC[C@H]1CCCCO1)C(=O)N1CCC[C@@H]1c1ccc[nH]1.
What is the InChIKey of (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is OQTPKVWPPNNVIE-SQWLQELKSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13(22-12-14-6-2-3-11-21-14)17(20)19-10-5-8-16(19)15-7-4-9-18-15/h4,7,9,13-14,16,18H,2-3,5-6,8,10-12H2,1H3/t13-,14+,16+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 306.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 100865014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).