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

C17H33N3O3 — CID 66564130

IUPACtert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)N(CC1CCCCN1C(=O)OC(C)(C)C)C(=O)[C@H](C)N
InChIInChI=1S/C17H33N3O3/c1-12(2)20(15(21)13(3)18)11-14-9-7-8-10-19(14)16(22)23-17(4,5)6/h12-14H,7-11,18H2,1-6H3/t13-,14?/m0/s1
InChIKeyPVFWFAOPEOQIMS-LSLKUGRBSA-N
MW327.47 g/mol
LogP2.36
Rot. Bonds4

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

tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate (PubChem CID 66564130) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
PubChem CID66564130
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)N(CC1CCCCN1C(=O)OC(C)(C)C)C(=O)[C@H](C)N
InChIInChI=1S/C17H33N3O3/c1-12(2)20(15(21)13(3)18)11-14-9-7-8-10-19(14)16(22)23-17(4,5)6/h12-14H,7-11,18H2,1-6H3/t13-,14?/m0/s1
InChIKeyPVFWFAOPEOQIMS-LSLKUGRBSA-N
XLogP2.36
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl N-[[1-(2-aminoacetyl)piperidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566227
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552182
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-(2-amino-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 84715449
2-amino-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-N-propan-2-ylpropanamide
CID 121226117
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]propyl]piperidine-1-carboxylate
CID 103723958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate (CID 66564130) is tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate is CC(C)N(CC1CCCCN1C(=O)OC(C)(C)C)C(=O)[C@H](C)N.
What is the InChIKey of tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The InChIKey is PVFWFAOPEOQIMS-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-12(2)20(15(21)13(3)18)11-14-9-7-8-10-19(14)16(22)23-17(4,5)6/h12-14H,7-11,18H2,1-6H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66564130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).