2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid

C17H26ClN4O5+ — CID 18470937

IUPAC2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid
SMILESCc1c(Cl)nc(NC[N+]2(C(=O)OC(C)(C)C)CCCC2)c(=O)n1CC(=O)O
InChIInChI=1S/C17H25ClN4O5/c1-11-13(18)20-14(15(25)21(11)9-12(23)24)19-10-22(7-5-6-8-22)16(26)27-17(2,3)4/h5-10H2,1-4H3,(H-,19,20,23,24)/p+1
InChIKeySWMPHNBMCYYZOU-UHFFFAOYSA-O
MW401.87 g/mol
LogP2.20
Rot. Bonds5

About 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid

2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid (PubChem CID 18470937) has the molecular formula C17H26ClN4O5+ and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid
PubChem CID18470937
Molecular FormulaC17H26ClN4O5+
Molecular Weight401.87 g/mol
Exact Mass401.16
IUPAC Name2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid
SMILESCc1c(Cl)nc(NC[N+]2(C(=O)OC(C)(C)C)CCCC2)c(=O)n1CC(=O)O
InChIInChI=1S/C17H25ClN4O5/c1-11-13(18)20-14(15(25)21(11)9-12(23)24)19-10-22(7-5-6-8-22)16(26)27-17(2,3)4/h5-10H2,1-4H3,(H-,19,20,23,24)/p+1
InChIKeySWMPHNBMCYYZOU-UHFFFAOYSA-O
XLogP2.20
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid (CID 18470937) is 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid is Cc1c(Cl)nc(NC[N+]2(C(=O)OC(C)(C)C)CCCC2)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid?
The InChIKey is SWMPHNBMCYYZOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25ClN4O5/c1-11-13(18)20-14(15(25)21(11)9-12(23)24)19-10-22(7-5-6-8-22)16(26)27-17(2,3)4/h5-10H2,1-4H3,(H-,19,20,23,24)/p+1.
What are the key properties of 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid?
2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid has a molecular weight of 401.87 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 18470937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).