(2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid

C20H24N3O5+ — CID 54286778

IUPAC(2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[N+]1(c2nc3ccccc3cc2C(N)=O)CCC[C@H]1C(=O)O
InChIInChI=1S/C20H23N3O5/c1-20(2,3)28-19(27)23(10-6-9-15(23)18(25)26)17-13(16(21)24)11-12-7-4-5-8-14(12)22-17/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H2-,21,24,25,26)/p+1/t15-,23?/m0/s1
InChIKeyQBERZEITDGPHBH-NGMICRHFSA-O
MW386.43 g/mol
LogP2.82
Rot. Bonds3

About (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid

(2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 54286778) has the molecular formula C20H24N3O5+ and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID54286778
Molecular FormulaC20H24N3O5+
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name(2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[N+]1(c2nc3ccccc3cc2C(N)=O)CCC[C@H]1C(=O)O
InChIInChI=1S/C20H23N3O5/c1-20(2,3)28-19(27)23(10-6-9-15(23)18(25)26)17-13(16(21)24)11-12-7-4-5-8-14(12)22-17/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H2-,21,24,25,26)/p+1/t15-,23?/m0/s1
InChIKeyQBERZEITDGPHBH-NGMICRHFSA-O
XLogP2.82
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid (CID 54286778) is (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid is CC(C)(C)OC(=O)[N+]1(c2nc3ccccc3cc2C(N)=O)CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is QBERZEITDGPHBH-NGMICRHFSA-O. The full InChI is InChI=1S/C20H23N3O5/c1-20(2,3)28-19(27)23(10-6-9-15(23)18(25)26)17-13(16(21)24)11-12-7-4-5-8-14(12)22-17/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H2-,21,24,25,26)/p+1/t15-,23?/m0/s1.
What are the key properties of (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 54286778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).