2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid

C14H18N2O4 — CID 69082275

IUPAC2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1(C[N+](=O)[O-])CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H18N2O4/c17-13(18)8-14(11-16(19)20)6-7-15(10-14)9-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,18)
InChIKeyZLLOKJHQIXENBG-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.63
Rot. Bonds6

About 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid

2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid (PubChem CID 69082275) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid
PubChem CID69082275
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1(C[N+](=O)[O-])CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H18N2O4/c17-13(18)8-14(11-16(19)20)6-7-15(10-14)9-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,18)
InChIKeyZLLOKJHQIXENBG-UHFFFAOYSA-N
XLogP1.63
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid (CID 69082275) is 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid is O=C(O)CC1(C[N+](=O)[O-])CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ZLLOKJHQIXENBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13(18)8-14(11-16(19)20)6-7-15(10-14)9-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,18).
What are the key properties of 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid?
2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 69082275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).