tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate

C17H32N2O4 — CID 59625593

IUPACtert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate
SMILESCC(=O)OCC1CC(NCC(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O4/c1-12(2)8-18-15-7-14(11-22-13(3)20)9-19(10-15)16(21)23-17(4,5)6/h12,14-15,18H,7-11H2,1-6H3
InChIKeyUVUBDWGJXWRZRW-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate

tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate (PubChem CID 59625593) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate
PubChem CID59625593
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate
SMILESCC(=O)OCC1CC(NCC(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O4/c1-12(2)8-18-15-7-14(11-22-13(3)20)9-19(10-15)16(21)23-17(4,5)6/h12,14-15,18H,7-11H2,1-6H3
InChIKeyUVUBDWGJXWRZRW-UHFFFAOYSA-N
XLogP2.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-ethyl-5-(3-methylbutylamino)piperidine-1-carboxylate
CID 83995714
tert-butyl (3S,5R)-3-(2-methylpropylamino)-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 59356577
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
CID 77248072
tert-butyl 3-[[3-(methylamino)cyclobutyl]methyl]azetidine-1-carboxylate
CID 171081613
tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate
CID 151062802
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl 3-[[(4-propan-2-ylcyclohexyl)amino]methyl]azetidine-1-carboxylate
CID 58394498
tert-butyl 3-(cyclopropylmethylamino)-5-methylpiperidine-1-carboxylate
CID 83996404
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
ethyl 3-(2,2-difluoroethylamino)-5-ethylpiperidine-1-carboxylate
CID 83992937
methyl 2-[1-acetyl-5-(2-methylpropylamino)piperidin-3-yl]acetate
CID 83994370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate (CID 59625593) is tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate is CC(=O)OCC1CC(NCC(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate?
The InChIKey is UVUBDWGJXWRZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-12(2)8-18-15-7-14(11-22-13(3)20)9-19(10-15)16(21)23-17(4,5)6/h12,14-15,18H,7-11H2,1-6H3.
What are the key properties of tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate?
tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate is sourced from PubChem (CID 59625593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).