methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid

C15H16N4O4 — CID 69058174

IUPACmethyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCN(C(=O)O)[C@@H]1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C15H16N4O4/c1-17(15(20)21)12-6-7-18(9-12)14-5-2-10-8-11(19(22)23)3-4-13(10)16-14/h2-5,8,12H,6-7,9H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyFFAMHVUKQRXOAJ-GFCCVEGCSA-N
MW316.32 g/mol
LogP2.33
Rot. Bonds3

About methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid

methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 69058174) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID69058174
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namemethyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCN(C(=O)O)[C@@H]1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C15H16N4O4/c1-17(15(20)21)12-6-7-18(9-12)14-5-2-10-8-11(19(22)23)3-4-13(10)16-14/h2-5,8,12H,6-7,9H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyFFAMHVUKQRXOAJ-GFCCVEGCSA-N
XLogP2.33
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid (CID 69058174) is methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid is CN(C(=O)O)[C@@H]1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is FFAMHVUKQRXOAJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-17(15(20)21)12-6-7-18(9-12)14-5-2-10-8-11(19(22)23)3-4-13(10)16-14/h2-5,8,12H,6-7,9H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid?
methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 316.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 69058174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).