1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C15H20N2O5 — CID 119904322

IUPAC1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C15H20N2O5/c1-10(2)22-14-4-3-13(17(20)21)7-12(14)9-16-6-5-11(8-16)15(18)19/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyMHMXHMVBVILQIV-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.29
Rot. Bonds6

About 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904322) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID119904322
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C15H20N2O5/c1-10(2)22-14-4-3-13(17(20)21)7-12(14)9-16-6-5-11(8-16)15(18)19/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyMHMXHMVBVILQIV-UHFFFAOYSA-N
XLogP2.29
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.29
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-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine
CID 86892358
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219
1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125433
1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848340
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 27106961
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967839

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 119904322) is 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MHMXHMVBVILQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-10(2)22-14-4-3-13(17(20)21)7-12(14)9-16-6-5-11(8-16)15(18)19/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).