tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate

C16H27ClN2O4 — CID 165439091

IUPACtert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCC2C(=O)OCCl)CC1
InChIInChI=1S/C16H27ClN2O4/c1-16(2,3)23-15(21)18-9-6-12(7-10-18)19-8-4-5-13(19)14(20)22-11-17/h12-13H,4-11H2,1-3H3
InChIKeyXZFSKBIRVFOJHQ-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 165439091) has the molecular formula C16H27ClN2O4 and a molecular weight of 346.86 g/mol. Its IUPAC name is tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID165439091
Molecular FormulaC16H27ClN2O4
Molecular Weight346.86 g/mol
Exact Mass346.17
IUPAC Nametert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCC2C(=O)OCCl)CC1
InChIInChI=1S/C16H27ClN2O4/c1-16(2,3)23-15(21)18-9-6-12(7-10-18)19-8-4-5-13(19)14(20)22-11-17/h12-13H,4-11H2,1-3H3
InChIKeyXZFSKBIRVFOJHQ-UHFFFAOYSA-N
XLogP2.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 2755963
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 86615162
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
CID 115537275
ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10965477
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate
CID 134324883
tert-butyl 4-[2-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 135144922
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
CID 155769942
CID 155769942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 165439091) is tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCCC2C(=O)OCCl)CC1.
What is the InChIKey of tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XZFSKBIRVFOJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O4/c1-16(2,3)23-15(21)18-9-6-12(7-10-18)19-8-4-5-13(19)14(20)22-11-17/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 346.86 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 165439091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).