[6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate

C13H24N2O4 — CID 175304656

IUPAC[6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC(=O)NC1CCC(CO)NC1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)6-11(17)19-12(18)15-9-4-5-10(8-16)14-7-9/h9-10,14,16H,4-8H2,1-3H3,(H,15,18)
InChIKeyPUDSEBZSDMBIHJ-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.79
Rot. Bonds3

About [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate

[6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate (PubChem CID 175304656) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate
PubChem CID175304656
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name[6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC(=O)NC1CCC(CO)NC1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)6-11(17)19-12(18)15-9-4-5-10(8-16)14-7-9/h9-10,14,16H,4-8H2,1-3H3,(H,15,18)
InChIKeyPUDSEBZSDMBIHJ-UHFFFAOYSA-N
XLogP0.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-ethylpiperidin-3-yl)carbamate
CID 118142563
[5-(methylamino)piperidin-2-yl]methanol
CID 123321143
2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
CID 69024931
(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 146082538
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 22362314
N-[5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 130146070
(3R,6R)-6-(hydroxymethyl)piperidine-3-carboxylic acid
CID 91799028
tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406
2,2-dimethylpropyl N-pyrrolidin-3-ylcarbamate
CID 142337471
3,3-dimethyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 53255531
[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
CID 67454296
2-[(2R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]butanoic acid
CID 67270156

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate?
The IUPAC name of [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate (CID 175304656) is [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate.
What is the SMILES notation for [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate?
The canonical SMILES for [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OC(=O)NC1CCC(CO)NC1.
What is the InChIKey of [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate?
The InChIKey is PUDSEBZSDMBIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)6-11(17)19-12(18)15-9-4-5-10(8-16)14-7-9/h9-10,14,16H,4-8H2,1-3H3,(H,15,18).
What are the key properties of [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate?
[6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate has a molecular weight of 272.34 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)piperidin-3-yl]carbamoyl 3,3-dimethylbutanoate is sourced from PubChem (CID 175304656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).