tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate

C17H31N3O3 — CID 96552198

IUPACtert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
SMILESC[C@H](N)C(=O)N(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C17H31N3O3/c1-12(18)15(21)20(14-7-8-14)11-13-6-5-9-19(10-13)16(22)23-17(2,3)4/h12-14H,5-11,18H2,1-4H3/t12-,13-/m0/s1
InChIKeyNSCULTFJGXIHGV-STQMWFEESA-N
MW325.45 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate (PubChem CID 96552198) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
PubChem CID96552198
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
SMILESC[C@H](N)C(=O)N(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C17H31N3O3/c1-12(18)15(21)20(14-7-8-14)11-13-6-5-9-19(10-13)16(22)23-17(2,3)4/h12-14H,5-11,18H2,1-4H3/t12-,13-/m0/s1
InChIKeyNSCULTFJGXIHGV-STQMWFEESA-N
XLogP1.97
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552237
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
CID 66564211
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552158
tert-butyl (3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]piperidine-1-carboxylate
CID 66564098
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552182
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 66566388
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl 4-[2-aminopropanoyl(ethyl)amino]piperidine-1-carboxylate
CID 77143621
tert-butyl 3-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564087
tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
CID 66564091
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate (CID 96552198) is tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate is C[C@H](N)C(=O)N(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate?
The InChIKey is NSCULTFJGXIHGV-STQMWFEESA-N. The full InChI is InChI=1S/C17H31N3O3/c1-12(18)15(21)20(14-7-8-14)11-13-6-5-9-19(10-13)16(22)23-17(2,3)4/h12-14H,5-11,18H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 96552198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).