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

C49H112N4O2 — CID 161092905

IUPACtert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine
SMILESC1CCCC1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/C9H17NO2.2C6H13N.C6H12.C5H11N.C5H10.6C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-4-5-3-1;6*1-2/h4-7H2,1-3H3;2*2-6H2,1H3;1-6H2;2-5H2,1H3;1-5H2;6*1-2H3
InChIKeyUHKLPSHUQWZTLC-UHFFFAOYSA-N
MW789.46 g/mol
LogP15.38
Rot. Bonds

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

tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine (PubChem CID 161092905) has the molecular formula C49H112N4O2 and a molecular weight of 789.46 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine
PubChem CID161092905
Molecular FormulaC49H112N4O2
Molecular Weight789.46 g/mol
Exact Mass788.88
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine
SMILESC1CCCC1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/C9H17NO2.2C6H13N.C6H12.C5H11N.C5H10.6C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-4-5-3-1;6*1-2/h4-7H2,1-3H3;2*2-6H2,1H3;1-6H2;2-5H2,1H3;1-5H2;6*1-2H3
InChIKeyUHKLPSHUQWZTLC-UHFFFAOYSA-N
XLogP15.38
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.46
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine
CID 157370131
Tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 159267246
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;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine (CID 161092905) is tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine is C1CCCC1.C1CCCCC1.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;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine?
The InChIKey is UHKLPSHUQWZTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.2C6H13N.C6H12.C5H11N.C5H10.6C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-4-5-3-1;6*1-2/h4-7H2,1-3H3;2*2-6H2,1H3;1-6H2;2-5H2,1H3;1-5H2;6*1-2H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine?
tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine has a molecular weight of 789.46 g/mol, XLogP of 15.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine is sourced from PubChem (CID 161092905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).