(3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide

C13H17FN2O3 — CID 111431407

IUPAC(3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
SMILESCCOc1cc(F)ccc1NC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C13H17FN2O3/c1-2-19-12-7-9(14)3-4-11(12)15-13(18)16-6-5-10(17)8-16/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyBZBLUEBKCDXKRS-JTQLQIEISA-N
MW268.29 g/mol
LogP1.82
Rot. Bonds3

About (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 111431407) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
PubChem CID111431407
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name(3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
SMILESCCOc1cc(F)ccc1NC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C13H17FN2O3/c1-2-19-12-7-9(14)3-4-11(12)15-13(18)16-6-5-10(17)8-16/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyBZBLUEBKCDXKRS-JTQLQIEISA-N
XLogP1.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethoxy-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076630
(2S)-N-(2-ethoxy-4-fluorophenyl)-2-methylmorpholine-4-carboxamide
CID 94148395
(3R)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111431517
(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076626
N-(4-ethoxy-3-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 84600938
N-[2-(3,5-difluorophenoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 75520270
2-(4-aminopiperidin-1-yl)-N-(2-ethoxy-4-fluorophenyl)acetamide
CID 79322871
(3R)-3-hydroxy-N-(2-methoxy-4-methylphenyl)pyrrolidine-1-carboxamide
CID 111431556
N-(2-ethoxy-4-fluorophenyl)-1-(1-methylpiperidine-4-carbonyl)azetidine-3-carboxamide
CID 92633104
1-(2-ethoxy-4-fluorophenyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 55819670
(3R)-N-[2,4-bis(difluoromethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 124615460
N-(2-ethoxyphenyl)-4-[(3-fluorobenzoyl)amino]piperidine-1-carboxamide
CID 4988196

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide (CID 111431407) is (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide is CCOc1cc(F)ccc1NC(=O)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is BZBLUEBKCDXKRS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-19-12-7-9(14)3-4-11(12)15-13(18)16-6-5-10(17)8-16/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 268.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 111431407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).