tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate

C17H30N2O4 — CID 134324883

IUPACtert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)C1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C17H30N2O4/c1-12-11-18(16(21)23-17(2,3)4)10-8-13(12)19-9-6-7-14(19)15(20)22-5/h12-14H,6-11H2,1-5H3
InChIKeyRQLVAYXGJYRBOR-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate

tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate (PubChem CID 134324883) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate
PubChem CID134324883
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nametert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)C1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C17H30N2O4/c1-12-11-18(16(21)23-17(2,3)4)10-8-13(12)19-9-6-7-14(19)15(20)22-5/h12-14H,6-11H2,1-5H3
InChIKeyRQLVAYXGJYRBOR-UHFFFAOYSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
CID 134341557
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate
CID 118992992
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 165439091
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 2755963
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate (CID 134324883) is tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate is COC(=O)C1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate?
The InChIKey is RQLVAYXGJYRBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-12-11-18(16(21)23-17(2,3)4)10-8-13(12)19-9-6-7-14(19)15(20)22-5/h12-14H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate?
tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 134324883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).