(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol

C10H10F2N2O3 — CID 104892831

IUPAC(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(F)c(F)c1N1CC[C@H](O)C1
InChIInChI=1S/C10H10F2N2O3/c11-7-1-2-8(14(16)17)10(9(7)12)13-4-3-6(15)5-13/h1-2,6,15H,3-5H2/t6-/m0/s1
InChIKeyVPLXQZXVYVJYCY-LURJTMIESA-N
MW244.20 g/mol
LogP1.44
Rot. Bonds2

About (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol

(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol (PubChem CID 104892831) has the molecular formula C10H10F2N2O3 and a molecular weight of 244.20 g/mol. Its IUPAC name is (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
PubChem CID104892831
Molecular FormulaC10H10F2N2O3
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(F)c(F)c1N1CC[C@H](O)C1
InChIInChI=1S/C10H10F2N2O3/c11-7-1-2-8(14(16)17)10(9(7)12)13-4-3-6(15)5-13/h1-2,6,15H,3-5H2/t6-/m0/s1
InChIKeyVPLXQZXVYVJYCY-LURJTMIESA-N
XLogP1.44
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-fluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 75993954
1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde
CID 62664325
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
[4-(2,3-difluoro-6-nitrophenyl)morpholin-2-yl]methanol
CID 81219753
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249654
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidin-4-ol
CID 81116432
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124080
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol (CID 104892831) is (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol is O=[N+]([O-])c1ccc(F)c(F)c1N1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol?
The InChIKey is VPLXQZXVYVJYCY-LURJTMIESA-N. The full InChI is InChI=1S/C10H10F2N2O3/c11-7-1-2-8(14(16)17)10(9(7)12)13-4-3-6(15)5-13/h1-2,6,15H,3-5H2/t6-/m0/s1.
What are the key properties of (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol?
(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol has a molecular weight of 244.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 104892831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).