(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one

C19H29FN2O4 — CID 90144294

IUPAC(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C)OC(C)(O)N[C@@H](C(=O)N1CCCC1)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C19H29FN2O4/c1-18(2,3)26-19(4,25)21-15(17(24)22-11-5-6-12-22)16(23)13-7-9-14(20)10-8-13/h7-10,15-16,21,23,25H,5-6,11-12H2,1-4H3/t15-,16-,19?/m1/s1
InChIKeyYUBRMSOOGYMWMN-QNRNLVPOSA-N
MW368.45 g/mol
LogP1.92
Rot. Bonds6

About (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one

(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 90144294) has the molecular formula C19H29FN2O4 and a molecular weight of 368.45 g/mol. Its IUPAC name is (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID90144294
Molecular FormulaC19H29FN2O4
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C)OC(C)(O)N[C@@H](C(=O)N1CCCC1)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C19H29FN2O4/c1-18(2,3)26-19(4,25)21-15(17(24)22-11-5-6-12-22)16(23)13-7-9-14(20)10-8-13/h7-10,15-16,21,23,25H,5-6,11-12H2,1-4H3/t15-,16-,19?/m1/s1
InChIKeyYUBRMSOOGYMWMN-QNRNLVPOSA-N
XLogP1.92
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
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

(2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride
CID 160518144
2-(4-fluorophenyl)-2-hydroxy-1-pyrrolidin-1-ylethanone
CID 82127986
[1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate
CID 140542866
tert-butyl N-(1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl)carbamate;hydrochloride
CID 141300138
1-(azepan-1-yl)-2-[1-(4-fluorophenyl)ethylamino]propan-1-one
CID 60676626
tert-butyl 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]pyrrolidine-1-carboxylate
CID 75471872
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 52563079
3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 143845941
2-amino-3-(4-fluorophenyl)-3-hydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 67501926
N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000365
2-amino-3-(4-fluorophenyl)-4-hydroxy-1-pyrrolidin-1-ylbutan-1-one
CID 163525118
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 111109463

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one (CID 90144294) is (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one is CC(C)(C)OC(C)(O)N[C@@H](C(=O)N1CCCC1)[C@H](O)c1ccc(F)cc1.
What is the InChIKey of (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is YUBRMSOOGYMWMN-QNRNLVPOSA-N. The full InChI is InChI=1S/C19H29FN2O4/c1-18(2,3)26-19(4,25)21-15(17(24)22-11-5-6-12-22)16(23)13-7-9-14(20)10-8-13/h7-10,15-16,21,23,25H,5-6,11-12H2,1-4H3/t15-,16-,19?/m1/s1.
What are the key properties of (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one?
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 368.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 90144294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).