tert-butyl L-prolinate

C9H17NO2 — CID 102884

IUPACtert-butyl pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1
InChIInChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3
InChIKeyXJJBXZIKXFOMLP-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.10
Rot. Bonds3

About tert-butyl L-prolinate

tert-butyl L-prolinate (PubChem CID 102884) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl L-prolinate
PubChem CID102884
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1
InChIInChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3
InChIKeyXJJBXZIKXFOMLP-UHFFFAOYSA-N
XLogP1.10
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity172

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl DL-prolinate
CID 94239
Methyl D-prolinate
CID 853476
tert-butyl (2R)-pyrrolidine-2-carboxylate hydrochloride
CID 44629909
L-Proline, ethyl ester
CID 79888
Ethyl pyrrolidine-2-carboxylate
CID 550673
methyl L-prolinate hydrochloride
CID 2733200
tert-Butyl L-prolinate hydrochloride
CID 6453107
L-Proline 1,1-dimethylethyl ester
CID 6453108
tert-Butyl 5-oxo-L-prolinate
CID 10888648
Methyl D-prolinate hydrochloride
CID 44629857
Methyl L-prolinate
CID 853477
H-D-Pro-otbu
CID 6931635

Frequently Asked Questions

What is the IUPAC name of tert-butyl L-prolinate?
The IUPAC name of tert-butyl L-prolinate (CID 102884) is tert-butyl pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl L-prolinate?
The canonical SMILES for tert-butyl L-prolinate is CC(C)(C)OC(=O)C1CCCN1.
What is the InChIKey of tert-butyl L-prolinate?
The InChIKey is XJJBXZIKXFOMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3.
What are the key properties of tert-butyl L-prolinate?
tert-butyl L-prolinate has a molecular weight of 171.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl L-prolinate is sourced from PubChem (CID 102884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).