3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol

C17H26N2O4 — CID 111103059

IUPAC3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCCC1CCCO
InChIInChI=1S/C17H26N2O4/c1-13(2)23-17-8-7-16(19(21)22)11-14(17)12-18-9-3-5-15(18)6-4-10-20/h7-8,11,13,15,20H,3-6,9-10,12H2,1-2H3
InChIKeyIBSLLJMXMNXDRF-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.12
Rot. Bonds8

About 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 111103059) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID111103059
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCCC1CCCO
InChIInChI=1S/C17H26N2O4/c1-13(2)23-17-8-7-16(19(21)22)11-14(17)12-18-9-3-5-15(18)6-4-10-20/h7-8,11,13,15,20H,3-6,9-10,12H2,1-2H3
InChIKeyIBSLLJMXMNXDRF-UHFFFAOYSA-N
XLogP3.12
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.12
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

3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851
3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563
3-[1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103045
3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62466930
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916181
4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine
CID 86892358
3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 114382509
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
3-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62468345
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338607
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol (CID 111103059) is 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol is CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCCC1CCCO.
What is the InChIKey of 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is IBSLLJMXMNXDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-13(2)23-17-8-7-16(19(21)22)11-14(17)12-18-9-3-5-15(18)6-4-10-20/h7-8,11,13,15,20H,3-6,9-10,12H2,1-2H3.
What are the key properties of 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 322.40 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 111103059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).