(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol

C11H14N2O3 — CID 58851852

IUPAC(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
SMILESCc1cc([N+](=O)[O-])ccc1N1CC[C@@H](O)C1
InChIInChI=1S/C11H14N2O3/c1-8-6-9(13(15)16)2-3-11(8)12-5-4-10(14)7-12/h2-3,6,10,14H,4-5,7H2,1H3/t10-/m1/s1
InChIKeyQVMDSTLHJSMJBT-SNVBAGLBSA-N
MW222.24 g/mol
LogP1.47
Rot. Bonds2

About (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol

(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol (PubChem CID 58851852) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
PubChem CID58851852
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
SMILESCc1cc([N+](=O)[O-])ccc1N1CC[C@@H](O)C1
InChIInChI=1S/C11H14N2O3/c1-8-6-9(13(15)16)2-3-11(8)12-5-4-10(14)7-12/h2-3,6,10,14H,4-5,7H2,1H3/t10-/m1/s1
InChIKeyQVMDSTLHJSMJBT-SNVBAGLBSA-N
XLogP1.47
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333
N-methyl-N-[[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341267
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
CID 141372815
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58720907

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol (CID 58851852) is (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol is Cc1cc([N+](=O)[O-])ccc1N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The InChIKey is QVMDSTLHJSMJBT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8-6-9(13(15)16)2-3-11(8)12-5-4-10(14)7-12/h2-3,6,10,14H,4-5,7H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol?
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol has a molecular weight of 222.24 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 58851852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).