methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate

C16H28N2O5 — CID 112544479

IUPACmethyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CC(NC(=O)OC(C)(C)C)CN(C(C)=O)C1
InChIInChI=1S/C16H28N2O5/c1-11(19)18-9-12(6-7-14(20)22-5)8-13(10-18)17-15(21)23-16(2,3)4/h12-13H,6-10H2,1-5H3,(H,17,21)
InChIKeyCBVMIEQBYUGBQK-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate

methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate (PubChem CID 112544479) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate
PubChem CID112544479
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namemethyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CC(NC(=O)OC(C)(C)C)CN(C(C)=O)C1
InChIInChI=1S/C16H28N2O5/c1-11(19)18-9-12(6-7-14(20)22-5)8-13(10-18)17-15(21)23-16(2,3)4/h12-13H,6-10H2,1-5H3,(H,17,21)
InChIKeyCBVMIEQBYUGBQK-UHFFFAOYSA-N
XLogP1.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-acetyl-5-(ethylamino)piperidin-3-yl]propanoate
CID 83990367
methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate
CID 83992296
methyl 3-[1-acetyl-5-(cyclopentylamino)piperidin-3-yl]propanoate
CID 83999906
methyl 3-butyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 112544419
methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
CID 83995757
methyl 3-[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 112544764
methyl 3-[5-(methoxycarbonylamino)-1-propan-2-ylpiperidin-3-yl]propanoate
CID 112543128
tert-butyl N-[1-(3-methylbutanoyl)-5-propylpiperidin-3-yl]carbamate
CID 112544520
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
methyl 3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 112544763
ethyl 2-[1-carbamoyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]acetate
CID 112544454
3-[1-carbamoyl-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543175

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate (CID 112544479) is methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate is COC(=O)CCC1CC(NC(=O)OC(C)(C)C)CN(C(C)=O)C1.
What is the InChIKey of methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate?
The InChIKey is CBVMIEQBYUGBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-11(19)18-9-12(6-7-14(20)22-5)8-13(10-18)17-15(21)23-16(2,3)4/h12-13H,6-10H2,1-5H3,(H,17,21).
What are the key properties of methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate?
methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate has a molecular weight of 328.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate is sourced from PubChem (CID 112544479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).