2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

C16H20N4O4 — CID 15723777

IUPAC2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)Nc1nc2ccc(C(=O)OCCN3CCCC3)cc2[nH]1
InChIInChI=1S/C16H20N4O4/c1-23-16(22)19-15-17-12-5-4-11(10-13(12)18-15)14(21)24-9-8-20-6-2-3-7-20/h4-5,10H,2-3,6-9H2,1H3,(H2,17,18,19,22)
InChIKeyPSJNURDORLGGEN-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.99
Rot. Bonds5

About 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (PubChem CID 15723777) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
PubChem CID15723777
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)Nc1nc2ccc(C(=O)OCCN3CCCC3)cc2[nH]1
InChIInChI=1S/C16H20N4O4/c1-23-16(22)19-15-17-12-5-4-11(10-13(12)18-15)14(21)24-9-8-20-6-2-3-7-20/h4-5,10H,2-3,6-9H2,1H3,(H2,17,18,19,22)
InChIKeyPSJNURDORLGGEN-UHFFFAOYSA-N
XLogP1.99
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (CID 15723777) is 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is COC(=O)Nc1nc2ccc(C(=O)OCCN3CCCC3)cc2[nH]1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The InChIKey is PSJNURDORLGGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-23-16(22)19-15-17-12-5-4-11(10-13(12)18-15)14(21)24-9-8-20-6-2-3-7-20/h4-5,10H,2-3,6-9H2,1H3,(H2,17,18,19,22).
What are the key properties of 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 15723777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).