1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

C13H17ClN2O5 — CID 119904561

IUPAC1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C13H16N2O5.ClH/c1-20-12-3-2-11(15(18)19)6-10(12)8-14-5-4-9(7-14)13(16)17;/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17);1H
InChIKeyFEFGVSTXEXVLAT-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.93
Rot. Bonds5

About 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904561) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904561
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C13H16N2O5.ClH/c1-20-12-3-2-11(15(18)19)6-10(12)8-14-5-4-9(7-14)13(16)17;/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17);1H
InChIKeyFEFGVSTXEXVLAT-UHFFFAOYSA-N
XLogP1.93
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.93
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

methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 27106961
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904561) is 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is COc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is FEFGVSTXEXVLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5.ClH/c1-20-12-3-2-11(15(18)19)6-10(12)8-14-5-4-9(7-14)13(16)17;/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17);1H.
What are the key properties of 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 316.74 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).