1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate

C17H29N3O6 — CID 66686056

IUPAC1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)NNC(=O)C(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29N3O6/c1-10(2)13(21)18-19-14(22)12-8-7-11(15(23)25-6)9-20(12)16(24)26-17(3,4)5/h10-12H,7-9H2,1-6H3,(H,18,21)(H,19,22)
InChIKeyIOUBUQSNHKHNCD-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.98
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate (PubChem CID 66686056) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate
PubChem CID66686056
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Name1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)NNC(=O)C(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29N3O6/c1-10(2)13(21)18-19-14(22)12-8-7-11(15(23)25-6)9-20(12)16(24)26-17(3,4)5/h10-12H,7-9H2,1-6H3,(H,18,21)(H,19,22)
InChIKeyIOUBUQSNHKHNCD-UHFFFAOYSA-N
XLogP0.98
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293
1-O-tert-butyl 2-O-methyl (2S,5S)-5-aminopiperidine-1,2-dicarboxylate
CID 118989052
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
CID 131748452
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate
CID 56605105
1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 165453989
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate (CID 66686056) is 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate is COC(=O)C1CCC(C(=O)NNC(=O)C(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate?
The InChIKey is IOUBUQSNHKHNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-10(2)13(21)18-19-14(22)12-8-7-11(15(23)25-6)9-20(12)16(24)26-17(3,4)5/h10-12H,7-9H2,1-6H3,(H,18,21)(H,19,22).
What are the key properties of 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 66686056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).