(3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide

C11H12FN3O4 — CID 124729769

IUPAC(3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide
SMILESNC(=O)[C@]1(O)CCN(c2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12FN3O4/c12-7-1-2-8(15(18)19)9(5-7)14-4-3-11(17,6-14)10(13)16/h1-2,5,17H,3-4,6H2,(H2,13,16)/t11-/m0/s1
InChIKeyGQHNMECYQLBSQE-NSHDSACASA-N
MW269.23 g/mol
LogP0.16
Rot. Bonds3

About (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide

(3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide (PubChem CID 124729769) has the molecular formula C11H12FN3O4 and a molecular weight of 269.23 g/mol. Its IUPAC name is (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide
PubChem CID124729769
Molecular FormulaC11H12FN3O4
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name(3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide
SMILESNC(=O)[C@]1(O)CCN(c2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12FN3O4/c12-7-1-2-8(15(18)19)9(5-7)14-4-3-11(17,6-14)10(13)16/h1-2,5,17H,3-4,6H2,(H2,13,16)/t11-/m0/s1
InChIKeyGQHNMECYQLBSQE-NSHDSACASA-N
XLogP0.16
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525
1-(5-fluoro-2-nitrophenyl)piperidin-4-one
CID 62377786
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 62376628
1-(5-fluoro-2-nitrophenyl)cyclopropan-1-amine
CID 130160401
1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline
CID 69351649
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387
1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982986
1-(4-fluoro-2-nitrophenyl)-N,4-dimethylpiperidin-4-amine
CID 115305543
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide (CID 124729769) is (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide is NC(=O)[C@]1(O)CCN(c2cc(F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide?
The InChIKey is GQHNMECYQLBSQE-NSHDSACASA-N. The full InChI is InChI=1S/C11H12FN3O4/c12-7-1-2-8(15(18)19)9(5-7)14-4-3-11(17,6-14)10(13)16/h1-2,5,17H,3-4,6H2,(H2,13,16)/t11-/m0/s1.
What are the key properties of (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide?
(3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide has a molecular weight of 269.23 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-fluoro-2-nitrophenyl)-3-hydroxypyrrolidine-3-carboxamide is sourced from PubChem (CID 124729769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).