tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate

C13H24N2O3 — CID 166105503

IUPACtert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate
SMILESCC[C@H](C(N)=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24N2O3/c1-5-10(11(14)16)9-6-7-15(8-9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H2,14,16)/t9-,10+/m1/s1
InChIKeyLTMVLICJOHMPAC-ZJUUUORDSA-N
MW256.35 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 166105503) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate
PubChem CID166105503
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate
SMILESCC[C@H](C(N)=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24N2O3/c1-5-10(11(14)16)9-6-7-15(8-9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H2,14,16)/t9-,10+/m1/s1
InChIKeyLTMVLICJOHMPAC-ZJUUUORDSA-N
XLogP1.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
tert-butyl 3-(1-amino-3-ethylpentyl)pyrrolidine-1-carboxylate
CID 107092651
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 83489023
tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate
CID 115048626
tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 24730213
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 3-(2-aminooxy-1-fluoroethyl)pyrrolidine-1-carboxylate
CID 115046306

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate (CID 166105503) is tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate is CC[C@H](C(N)=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is LTMVLICJOHMPAC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-10(11(14)16)9-6-7-15(8-9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H2,14,16)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166105503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).