tert-butyl pyrrolidine-1-carboxylate

C9H17NO2 — CID 643455

IUPACtert-butyl pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1
InChIInChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
InChIKeyLPQZERIRKRYGGM-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.02
Rot. Bonds

About tert-butyl pyrrolidine-1-carboxylate

tert-butyl pyrrolidine-1-carboxylate (PubChem CID 643455) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate
PubChem CID643455
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1
InChIInChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
InChIKeyLPQZERIRKRYGGM-UHFFFAOYSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isopropyl 1-pyrrolidinecarboxylate
CID 79230
tert-Butyl 2-(iodomethyl)pyrrolidine-1-carboxylate
CID 545926
(R)-1-Boc-2-methylpyrrolidine
CID 1519407
(S)-N-Boc-2-methylpyrrolidine
CID 9794078
tert-Butyl 3-iodopyrrolidine-1-carboxylate
CID 23251108
1,1-Dimethylethyl 2-(tributylstannyl)-1-pyrrolidinecarboxylate
CID 10027272
1-Boc-3-cyanopyrrolidine
CID 2756787
Tert-butyl 2-methylpyrrolidine-1-carboxylate
CID 10081260
Tert-butyl 2-methoxypyrrolidine-1-carboxylate
CID 10899667
3-Bromo-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 42614217
Potassium (1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)trifluoroboranuide
CID 74787601
tert-Butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate (CID 643455) is tert-butyl pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate?
The InChIKey is LPQZERIRKRYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate?
tert-butyl pyrrolidine-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 643455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).