tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate

C16H30N4O2 — CID 139339480

IUPACtert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate
SMILESCCC1CN=C(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1C
InChIInChI=1S/C16H30N4O2/c1-6-13-10-17-14(19(13)5)18-12-8-7-9-20(11-12)15(21)22-16(2,3)4/h12-13H,6-11H2,1-5H3,(H,17,18)/t12-,13?/m0/s1
InChIKeyKTDSHYFCNISRTQ-UEWDXFNNSA-N
MW310.44 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate (PubChem CID 139339480) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate
PubChem CID139339480
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate
SMILESCCC1CN=C(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1C
InChIInChI=1S/C16H30N4O2/c1-6-13-10-17-14(19(13)5)18-12-8-7-9-20(11-12)15(21)22-16(2,3)4/h12-13H,6-11H2,1-5H3,(H,17,18)/t12-,13?/m0/s1
InChIKeyKTDSHYFCNISRTQ-UEWDXFNNSA-N
XLogP2.06
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate (CID 139339480) is tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate is CCC1CN=C(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1C.
What is the InChIKey of tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is KTDSHYFCNISRTQ-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-6-13-10-17-14(19(13)5)18-12-8-7-9-20(11-12)15(21)22-16(2,3)4/h12-13H,6-11H2,1-5H3,(H,17,18)/t12-,13?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 139339480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).