tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate

C12H20N2O2 — CID 162761248

IUPACtert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCC#N)C1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-6-10(9-14)5-4-7-13/h10H,4-6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyZGPVABYADAKEHO-JTQLQIEISA-N
MW224.30 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate (PubChem CID 162761248) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
PubChem CID162761248
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCC#N)C1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-6-10(9-14)5-4-7-13/h10H,4-6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyZGPVABYADAKEHO-JTQLQIEISA-N
XLogP2.55
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 70043529
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
CID 71813990
tert-butyl 3-(4-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 70323559
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate
CID 175133181

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate (CID 162761248) is tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CCC#N)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZGPVABYADAKEHO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-6-10(9-14)5-4-7-13/h10H,4-6,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162761248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).