(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol

C13H18N2O4 — CID 104892885

IUPAC(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
SMILESCCCOc1cc(N2CC[C@H](O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-2-5-19-13-7-10(6-11(8-13)15(17)18)14-4-3-12(16)9-14/h6-8,12,16H,2-5,9H2,1H3/t12-/m0/s1
InChIKeyGHPQZUNGIXKFJC-LBPRGKRZSA-N
MW266.30 g/mol
LogP1.95
Rot. Bonds5

About (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol

(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol (PubChem CID 104892885) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
PubChem CID104892885
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
SMILESCCCOc1cc(N2CC[C@H](O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-2-5-19-13-7-10(6-11(8-13)15(17)18)14-4-3-12(16)9-14/h6-8,12,16H,2-5,9H2,1H3/t12-/m0/s1
InChIKeyGHPQZUNGIXKFJC-LBPRGKRZSA-N
XLogP1.95
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599
[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
CID 80744262
[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol
CID 80743982
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
(3R)-1-(3-morpholin-4-yl-5-nitrophenyl)pyrrolidin-3-ol
CID 69320000
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
1-(3-methyl-5-nitrophenyl)piperidin-3-ol
CID 112649599
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-ol
CID 114680943
1-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol (CID 104892885) is (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol is CCCOc1cc(N2CC[C@H](O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol?
The InChIKey is GHPQZUNGIXKFJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-5-19-13-7-10(6-11(8-13)15(17)18)14-4-3-12(16)9-14/h6-8,12,16H,2-5,9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol?
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol has a molecular weight of 266.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 104892885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).