tert-butyl pyrrolidine-3-carboxylate

C9H17NO2 — CID 22394392

IUPACtert-butyl pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCNC1
InChIInChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-4-5-10-6-7/h7,10H,4-6H2,1-3H3
InChIKeyXWAHLXHVEMYNMY-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds1

About tert-butyl pyrrolidine-3-carboxylate

tert-butyl pyrrolidine-3-carboxylate (PubChem CID 22394392) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl pyrrolidine-3-carboxylate
PubChem CID22394392
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCNC1
InChIInChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-4-5-10-6-7/h7,10H,4-6H2,1-3H3
InChIKeyXWAHLXHVEMYNMY-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl pyrrolidine-3-carboxylate hydrochloride
CID 12896003
rac-methyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 1512689
Methyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 1512690
Methyl 4-methylpyrrolidin-3-carboxylate
CID 5081515
Ethyl pyrrolidine-3-carboxylate
CID 12896002
Methyl pyrrolidine-3-carboxylate hydrochloride
CID 19261352
methyl (3R)-pyrrolidine-3-carboxylate hydrochloride
CID 46907954
ethyl (3R)-pyrrolidine-3-carboxylate hydrochloride
CID 53488453
Tert-butyl 3-methylpyrrolidine-3-carboxylate
CID 63144761
Tert-butyl 3-fluoropyrrolidine-3-carboxylate
CID 67294016
Tert-butyl pyrrolidine-3-carboxylate hydrochloride
CID 86346376
tert-butyl (3S)-pyrrolidine-3-carboxylate hydrochloride
CID 122358704

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl pyrrolidine-3-carboxylate (CID 22394392) is tert-butyl pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CCNC1.
What is the InChIKey of tert-butyl pyrrolidine-3-carboxylate?
The InChIKey is XWAHLXHVEMYNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-4-5-10-6-7/h7,10H,4-6H2,1-3H3.
What are the key properties of tert-butyl pyrrolidine-3-carboxylate?
tert-butyl pyrrolidine-3-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-3-carboxylate is sourced from PubChem (CID 22394392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).