1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate

C19H25N3O5 — CID 11999570

IUPAC1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-10-9-14(12(11-21)16(23)26-4)22-15-8-6-5-7-13(15)20-17(22)24/h5-8,12,14H,9-11H2,1-4H3,(H,20,24)/t12-,14-/m1/s1
InChIKeyJFXMDLZHYCXDDZ-TZMCWYRMSA-N
MW375.43 g/mol
LogP2.30
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate (PubChem CID 11999570) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate
PubChem CID11999570
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-10-9-14(12(11-21)16(23)26-4)22-15-8-6-5-7-13(15)20-17(22)24/h5-8,12,14H,9-11H2,1-4H3,(H,20,24)/t12-,14-/m1/s1
InChIKeyJFXMDLZHYCXDDZ-TZMCWYRMSA-N
XLogP2.30
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 160656647
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
CID 10525802
tert-butyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 121374314
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67178269
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate (CID 11999570) is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate?
The InChIKey is JFXMDLZHYCXDDZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-10-9-14(12(11-21)16(23)26-4)22-15-8-6-5-7-13(15)20-17(22)24/h5-8,12,14H,9-11H2,1-4H3,(H,20,24)/t12-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 11999570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).