tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate

C16H27N3O2 — CID 86340615

IUPACtert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate
SMILESCC1=CC(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)NC=C1
InChIInChI=1S/C16H27N3O2/c1-12-7-8-17-14(10-12)18-13-6-5-9-19(11-13)15(20)21-16(2,3)4/h7-8,10,13-14,17-18H,5-6,9,11H2,1-4H3/t13-,14?/m0/s1
InChIKeyAVEKIHLMVKLHOW-LSLKUGRBSA-N
MW293.41 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate (PubChem CID 86340615) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate
PubChem CID86340615
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate
SMILESCC1=CC(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)NC=C1
InChIInChI=1S/C16H27N3O2/c1-12-7-8-17-14(10-12)18-13-6-5-9-19(11-13)15(20)21-16(2,3)4/h7-8,10,13-14,17-18H,5-6,9,11H2,1-4H3/t13-,14?/m0/s1
InChIKeyAVEKIHLMVKLHOW-LSLKUGRBSA-N
XLogP2.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62397126
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tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate
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tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
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tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl 3-[(2-ethylcyclopropyl)amino]piperidine-1-carboxylate
CID 103948338
tert-butyl 3-[(3-propan-2-ylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 107448863

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate (CID 86340615) is tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate is CC1=CC(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)NC=C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is AVEKIHLMVKLHOW-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-7-8-17-14(10-12)18-13-6-5-9-19(11-13)15(20)21-16(2,3)4/h7-8,10,13-14,17-18H,5-6,9,11H2,1-4H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86340615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).