(2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

C12H14N2O4 — CID 7145429

IUPAC(2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@@]1(Cc2ccccc2[N+](=O)[O-])CCC[NH2+]1
InChIInChI=1S/C12H14N2O4/c15-11(16)12(6-3-7-13-12)8-9-4-1-2-5-10(9)14(17)18/h1-2,4-5,13H,3,6-8H2,(H,15,16)/t12-/m0/s1
InChIKeyZRZRSTPZRDZVOH-LBPRGKRZSA-N
MW250.25 g/mol
LogP-1.02
Rot. Bonds4

About (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

(2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (PubChem CID 7145429) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
PubChem CID7145429
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@@]1(Cc2ccccc2[N+](=O)[O-])CCC[NH2+]1
InChIInChI=1S/C12H14N2O4/c15-11(16)12(6-3-7-13-12)8-9-4-1-2-5-10(9)14(17)18/h1-2,4-5,13H,3,6-8H2,(H,15,16)/t12-/m0/s1
InChIKeyZRZRSTPZRDZVOH-LBPRGKRZSA-N
XLogP-1.02
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.02
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

(2R)-2-(2-phenylethyl)pyrrolidin-1-ium-2-carboxylate
CID 7145405
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
CID 7016547
[1-[(2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 65391894
1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 65194906
1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 66025957
(2-nitrophenyl)methanol
CID 11923
(2-nitrophenyl)methylcarbamic acid
CID 18621803
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
1-[2-(2-nitrophenyl)ethyl]cyclopentan-1-amine
CID 65020410
N-[1-(hydroxymethyl)cyclohexyl]-2-(2-nitrophenyl)acetamide
CID 62521825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (CID 7145429) is (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is O=C([O-])[C@@]1(Cc2ccccc2[N+](=O)[O-])CCC[NH2+]1.
What is the InChIKey of (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is ZRZRSTPZRDZVOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11(16)12(6-3-7-13-12)8-9-4-1-2-5-10(9)14(17)18/h1-2,4-5,13H,3,6-8H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
(2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 250.25 g/mol, XLogP of -1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-nitrophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 7145429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).