methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate

C16H28N2O4 — CID 118992992

IUPACmethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C2CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-9-7-13(11-18)17-8-5-6-12(10-17)14(19)21-4/h12-13H,5-11H2,1-4H3
InChIKeyHAWFJOPCIMCWLG-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.88
Rot. Bonds2

About methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate

methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 118992992) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID118992992
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namemethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C2CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-9-7-13(11-18)17-8-5-6-12(10-17)14(19)21-4/h12-13H,5-11H2,1-4H3
InChIKeyHAWFJOPCIMCWLG-UHFFFAOYSA-N
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 63788851
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443009
tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
methyl 1-piperidin-4-ylpiperidine-3-carboxylate
CID 44607682
tert-butyl 3-(2,6-dimethylmorpholin-4-yl)pyrrolidine-1-carboxylate
CID 123619361
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 50999127

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate (CID 118992992) is methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate is COC(=O)C1CCCN(C2CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is HAWFJOPCIMCWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-9-7-13(11-18)17-8-5-6-12(10-17)14(19)21-4/h12-13H,5-11H2,1-4H3.
What are the key properties of methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate?
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 118992992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).