ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate

C19H32N4O3 — CID 24882727

IUPACethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)C1
InChIInChI=1S/C19H32N4O3/c1-2-26-19(25)22-12-9-15(13-22)21-10-7-14(8-11-21)23-17-6-4-3-5-16(17)20-18(23)24/h14-17H,2-13H2,1H3,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyIUVNOJXKEFRGEA-ULQDDVLXSA-N
MW364.49 g/mol
LogP2.02
Rot. Bonds3

About ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate

ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 24882727) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID24882727
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nameethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)C1
InChIInChI=1S/C19H32N4O3/c1-2-26-19(25)22-12-9-15(13-22)21-10-7-14(8-11-21)23-17-6-4-3-5-16(17)20-18(23)24/h14-17H,2-13H2,1H3,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyIUVNOJXKEFRGEA-ULQDDVLXSA-N
XLogP2.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate (CID 24882727) is ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)C1.
What is the InChIKey of ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is IUVNOJXKEFRGEA-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-2-26-19(25)22-12-9-15(13-22)21-10-7-14(8-11-21)23-17-6-4-3-5-16(17)20-18(23)24/h14-17H,2-13H2,1H3,(H,20,24)/t15-,16-,17-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24882727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).