(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol

C16H26N2O3 — CID 70341809

IUPAC(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol
SMILESCOC(CNC(CN1CC[C@H](O)C1)c1ccccc1)OC
InChIInChI=1S/C16H26N2O3/c1-20-16(21-2)10-17-15(13-6-4-3-5-7-13)12-18-9-8-14(19)11-18/h3-7,14-17,19H,8-12H2,1-2H3/t14-,15?/m0/s1
InChIKeyYCWPPURKEMRUQT-MLCCFXAWSA-N
MW294.40 g/mol
LogP1.00
Rot. Bonds8

About (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol

(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol (PubChem CID 70341809) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol
PubChem CID70341809
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol
SMILESCOC(CNC(CN1CC[C@H](O)C1)c1ccccc1)OC
InChIInChI=1S/C16H26N2O3/c1-20-16(21-2)10-17-15(13-6-4-3-5-7-13)12-18-9-8-14(19)11-18/h3-7,14-17,19H,8-12H2,1-2H3/t14-,15?/m0/s1
InChIKeyYCWPPURKEMRUQT-MLCCFXAWSA-N
XLogP1.00
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
1-(2-amino-2-phenylethyl)pyrrolidin-3-ol
CID 18939029
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2,2-diphenylpropanamide;hydrochloride
CID 68537889
(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
CID 22862233
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-methyl-1-phenylethanamine
CID 135374431
(1R)-N-(2,2-dimethoxyethyl)-1-phenylpropan-1-amine
CID 93314160
(3S)-1-[(2S)-3-(morpholin-4-ylamino)-2-phenylpropyl]pyrrolidin-3-ol
CID 57022897
[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]-methylazanide
CID 87107217
(3S)-1-[(2S)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-ol
CID 67673345
1-(3-hydroxy-3-phenylpropyl)pyrrolidin-3-ol
CID 62943227
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide;methane;methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 162260687
N-ethyl-1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)ethanamine
CID 103495170

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol (CID 70341809) is (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol is COC(CNC(CN1CC[C@H](O)C1)c1ccccc1)OC.
What is the InChIKey of (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol?
The InChIKey is YCWPPURKEMRUQT-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-20-16(21-2)10-17-15(13-6-4-3-5-7-13)12-18-9-8-14(19)11-18/h3-7,14-17,19H,8-12H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol?
(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol has a molecular weight of 294.40 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol is sourced from PubChem (CID 70341809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).