(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol

C10H11ClN2O4 — CID 114203460

IUPAC(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(O[C@H]2CNC[C@@H]2O)c(Cl)c1
InChIInChI=1S/C10H11ClN2O4/c11-7-3-6(13(15)16)1-2-9(7)17-10-5-12-4-8(10)14/h1-3,8,10,12,14H,4-5H2/t8-,10-/m0/s1
InChIKeyNRFXOHFDCQQPDF-WPRPVWTQSA-N
MW258.66 g/mol
LogP0.96
Rot. Bonds3

About (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol

(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol (PubChem CID 114203460) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol
PubChem CID114203460
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(O[C@H]2CNC[C@@H]2O)c(Cl)c1
InChIInChI=1S/C10H11ClN2O4/c11-7-3-6(13(15)16)1-2-9(7)17-10-5-12-4-8(10)14/h1-3,8,10,12,14H,4-5H2/t8-,10-/m0/s1
InChIKeyNRFXOHFDCQQPDF-WPRPVWTQSA-N
XLogP0.96
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 50.96
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

4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
3-(2-chloro-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66357280
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
CID 126646568
4-(2-methyl-3-nitrophenoxy)pyrrolidin-3-ol
CID 55232188
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2-chloro-4-nitrophenyl) acetate
CID 14345185
bis(2-chloro-4-nitrophenyl) hydrogen phosphate
CID 141057226
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961727
(2-chloro-4-nitrophenyl) nitrite
CID 174647913

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol (CID 114203460) is (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol is O=[N+]([O-])c1ccc(O[C@H]2CNC[C@@H]2O)c(Cl)c1.
What is the InChIKey of (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol?
The InChIKey is NRFXOHFDCQQPDF-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c11-7-3-6(13(15)16)1-2-9(7)17-10-5-12-4-8(10)14/h1-3,8,10,12,14H,4-5H2/t8-,10-/m0/s1.
What are the key properties of (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol?
(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol has a molecular weight of 258.66 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol is sourced from PubChem (CID 114203460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).