1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride

C17H21ClF2N2O3 — CID 22594438

IUPAC1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCl.O=C(OC1CN=CNC1)C(O)(c1ccccc1)C1CCC(F)(F)C1
InChIInChI=1S/C17H20F2N2O3.ClH/c18-16(19)7-6-13(8-16)17(23,12-4-2-1-3-5-12)15(22)24-14-9-20-11-21-10-14;/h1-5,11,13-14,23H,6-10H2,(H,20,21);1H
InChIKeyIKSBVXFBEDJPQJ-UHFFFAOYSA-N
MW374.82 g/mol
LogP2.27
Rot. Bonds4

About 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride

1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride (PubChem CID 22594438) has the molecular formula C17H21ClF2N2O3 and a molecular weight of 374.82 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
PubChem CID22594438
Molecular FormulaC17H21ClF2N2O3
Molecular Weight374.82 g/mol
Exact Mass374.12
IUPAC Name1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCl.O=C(OC1CN=CNC1)C(O)(c1ccccc1)C1CCC(F)(F)C1
InChIInChI=1S/C17H20F2N2O3.ClH/c18-16(19)7-6-13(8-16)17(23,12-4-2-1-3-5-12)15(22)24-14-9-20-11-21-10-14;/h1-5,11,13-14,23H,6-10H2,(H,20,21);1H
InChIKeyIKSBVXFBEDJPQJ-UHFFFAOYSA-N
XLogP2.27
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride with MolForge

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Related Compounds

trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081714
[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride
CID 69080139
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594451
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
(2R)-1-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone;hydrochloride
CID 70262560
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide
CID 24753642
piperidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 134123321
(2R)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 10089233
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The IUPAC name of 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride (CID 22594438) is 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride.
What is the SMILES notation for 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The canonical SMILES for 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride is Cl.O=C(OC1CN=CNC1)C(O)(c1ccccc1)C1CCC(F)(F)C1.
What is the InChIKey of 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The InChIKey is IKSBVXFBEDJPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3.ClH/c18-16(19)7-6-13(8-16)17(23,12-4-2-1-3-5-12)15(22)24-14-9-20-11-21-10-14;/h1-5,11,13-14,23H,6-10H2,(H,20,21);1H.
What are the key properties of 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride?
1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride has a molecular weight of 374.82 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride is sourced from PubChem (CID 22594438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).