tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride

C9H18ClNO2 — CID 6453107

IUPACtert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1
InChIKeyIUUYANMOEMBTBV-FJXQXJEOSA-N
MW207.70 g/mol
LogP1.50
Rot. Bonds1

About tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride

tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 6453107) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride
PubChem CID6453107
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nametert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1
InChIKeyIUUYANMOEMBTBV-FJXQXJEOSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.50
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
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
tert-butyl L-prolinate
CID 102884

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride (CID 6453107) is tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)[C@@H]1CCCN1.Cl.
What is the InChIKey of tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is IUUYANMOEMBTBV-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1.
What are the key properties of tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride?
tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 6453107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).