1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one

C19H28N2O3 — CID 120746267

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
SMILESCC(OCC1CCCCO1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H28N2O3/c1-14(24-13-16-9-5-6-10-23-16)19(22)21-11-17(18(20)12-21)15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13,20H2,1H3/t14?,16?,17-,18+/m0/s1
InChIKeyYIIVSYOECKMWLM-DQVOVIAYSA-N
MW332.44 g/mol
LogP1.91
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one (PubChem CID 120746267) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
PubChem CID120746267
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
SMILESCC(OCC1CCCCO1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H28N2O3/c1-14(24-13-16-9-5-6-10-23-16)19(22)21-11-17(18(20)12-21)15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13,20H2,1H3/t14?,16?,17-,18+/m0/s1
InChIKeyYIIVSYOECKMWLM-DQVOVIAYSA-N
XLogP1.91
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
(3S)-1-[(2S)-2-[[(2S)-oxan-2-yl]methoxy]propanoyl]piperidine-3-carboxylic acid
CID 125118958
1-(3-aminopiperidin-1-yl)-2-(oxan-2-ylmethoxy)propan-1-one;hydrochloride
CID 119381744
(3R)-4-[(2S)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3-phenylpiperazin-2-one
CID 124832520
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(oxolan-2-ylmethoxy)propan-1-one
CID 119411763
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
2-[(2S)-4-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]morpholin-2-yl]acetic acid
CID 125120231
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 120746945
(2S)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 98772177
(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95169468
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one
CID 120749772

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one (CID 120746267) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one is CC(OCC1CCCCO1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one?
The InChIKey is YIIVSYOECKMWLM-DQVOVIAYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(24-13-16-9-5-6-10-23-16)19(22)21-11-17(18(20)12-21)15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13,20H2,1H3/t14?,16?,17-,18+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one has a molecular weight of 332.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one is sourced from PubChem (CID 120746267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).