tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate

C14H27N3O3 — CID 67861069

IUPACtert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate
SMILESCNC(=O)[C@@H](N)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-7-5-10(6-8-17)9-11(15)12(18)16-4/h10-11H,5-9,15H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyVNDCKSSPVZSGGD-NSHDSACASA-N
MW285.39 g/mol
LogP1.10
Rot. Bonds3

About tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 67861069) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate
PubChem CID67861069
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate
SMILESCNC(=O)[C@@H](N)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-7-5-10(6-8-17)9-11(15)12(18)16-4/h10-11H,5-9,15H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyVNDCKSSPVZSGGD-NSHDSACASA-N
XLogP1.10
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]piperidine-1-carboxylate
CID 79699897
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730214
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 4-(2-fluoro-3-hydroxypropyl)piperidine-1-carboxylate
CID 53302080
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate (CID 67861069) is tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate is CNC(=O)[C@@H](N)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is VNDCKSSPVZSGGD-NSHDSACASA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-7-5-10(6-8-17)9-11(15)12(18)16-4/h10-11H,5-9,15H2,1-4H3,(H,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 67861069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).