tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine

C48H111N5O2 — CID 157370131

IUPACtert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine
SMILESC1CCCC1.C1CCNCC1.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/C9H17NO2.2C6H13N.2C5H11N.C5H10.6C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;6*1-2/h4-7H2,1-3H3;2*2-6H2,1H3;2-5H2,1H3;6H,1-5H2;1-5H2;6*1-2H3
InChIKeyBJQXDURGYFRDQK-UHFFFAOYSA-N
MW790.45 g/mol
LogP13.80
Rot. Bonds

About tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine

tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine (PubChem CID 157370131) has the molecular formula C48H111N5O2 and a molecular weight of 790.45 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine
PubChem CID157370131
Molecular FormulaC48H111N5O2
Molecular Weight790.45 g/mol
Exact Mass789.87
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine
SMILESC1CCCC1.C1CCNCC1.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/C9H17NO2.2C6H13N.2C5H11N.C5H10.6C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;6*1-2/h4-7H2,1-3H3;2*2-6H2,1H3;2-5H2,1H3;6H,1-5H2;1-5H2;6*1-2H3
InChIKeyBJQXDURGYFRDQK-UHFFFAOYSA-N
XLogP13.80
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.45
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 157095881
Tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 159267246
Tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 161092905
Tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 161650056

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine (CID 157370131) is tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine is C1CCCC1.C1CCNCC1.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine?
The InChIKey is BJQXDURGYFRDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.2C6H13N.2C5H11N.C5H10.6C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;6*1-2/h4-7H2,1-3H3;2*2-6H2,1H3;2-5H2,1H3;6H,1-5H2;1-5H2;6*1-2H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine?
tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine has a molecular weight of 790.45 g/mol, XLogP of 13.80, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine is sourced from PubChem (CID 157370131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).