(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol

C11H14N2O3 — CID 103748333

IUPAC(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
SMILESCc1ccc([N+](=O)[O-])c(N2CC[C@H](O)C2)c1
InChIInChI=1S/C11H14N2O3/c1-8-2-3-10(13(15)16)11(6-8)12-5-4-9(14)7-12/h2-3,6,9,14H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyPLBTUIFPDHZSHQ-VIFPVBQESA-N
MW222.24 g/mol
LogP1.47
Rot. Bonds2

About (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol

(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol (PubChem CID 103748333) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
PubChem CID103748333
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
SMILESCc1ccc([N+](=O)[O-])c(N2CC[C@H](O)C2)c1
InChIInChI=1S/C11H14N2O3/c1-8-2-3-10(13(15)16)11(6-8)12-5-4-9(14)7-12/h2-3,6,9,14H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyPLBTUIFPDHZSHQ-VIFPVBQESA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 71063718
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58720907
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol (CID 103748333) is (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol is Cc1ccc([N+](=O)[O-])c(N2CC[C@H](O)C2)c1.
What is the InChIKey of (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol?
The InChIKey is PLBTUIFPDHZSHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8-2-3-10(13(15)16)11(6-8)12-5-4-9(14)7-12/h2-3,6,9,14H,4-5,7H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol?
(3S)-1-(5-methyl-2-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 (3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 103748333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).