tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

C16H31N3O3 — CID 96552182

IUPACtert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@H](C)N
InChIInChI=1S/C16H31N3O3/c1-11(2)19(14(20)12(3)17)10-13-7-8-18(9-13)15(21)22-16(4,5)6/h11-13H,7-10,17H2,1-6H3/t12-,13+/m0/s1
InChIKeyNSBRJOISVGNFKB-QWHCGFSZSA-N
MW313.44 g/mol
LogP1.83
Rot. Bonds4

About tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 96552182) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID96552182
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@H](C)N
InChIInChI=1S/C16H31N3O3/c1-11(2)19(14(20)12(3)17)10-13-7-8-18(9-13)15(21)22-16(4,5)6/h11-13H,7-10,17H2,1-6H3/t12-,13+/m0/s1
InChIKeyNSBRJOISVGNFKB-QWHCGFSZSA-N
XLogP1.83
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552158
tert-butyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553709
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552212
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564169
tert-butyl 3-[[(2-amino-3-methylbutanoyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 77143658
tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552198
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
CID 66564211
tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552220
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
CID 66564091
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96552151
tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 66564130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 96552182) is tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is CC(C)N(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@H](C)N.
What is the InChIKey of tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NSBRJOISVGNFKB-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-11(2)19(14(20)12(3)17)10-13-7-8-18(9-13)15(21)22-16(4,5)6/h11-13H,7-10,17H2,1-6H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96552182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).