tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate

C18H30N4O2 — CID 86801154

IUPACtert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate
SMILESCn1ccnc1C(N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)24-17(23)22-10-5-6-14(12-22)20-15(13-7-8-13)16-19-9-11-21(16)4/h9,11,13-15,20H,5-8,10,12H2,1-4H3/t14-,15?/m0/s1
InChIKeyMKQLNEIKCFAOSB-MLCCFXAWSA-N
MW334.46 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate (PubChem CID 86801154) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate
PubChem CID86801154
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nametert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate
SMILESCn1ccnc1C(N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)24-17(23)22-10-5-6-14(12-22)20-15(13-7-8-13)16-19-9-11-21(16)4/h9,11,13-15,20H,5-8,10,12H2,1-4H3/t14-,15?/m0/s1
InChIKeyMKQLNEIKCFAOSB-MLCCFXAWSA-N
XLogP2.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

US10030012, Example 11
CID 78318801
tert-butyl 2-(4-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 137935976
N-(dicyclopropylmethyl)-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 53572946
N-(dicyclopropylmethyl)-2-[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 53582451
2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate
CID 70775664
2-[Cyclopropyl(methyl)amino]-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 72141972
N-isopropyl-4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide
CID 72866493
US10030012, Example 83
CID 78318449
US10030012, Example 1
CID 78318680
US10030012, Example 9
CID 78318741
US10030012, Example 10
CID 78318742
US10030012, Example 19
CID 78318867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate (CID 86801154) is tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate is Cn1ccnc1C(N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate?
The InChIKey is MKQLNEIKCFAOSB-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-18(2,3)24-17(23)22-10-5-6-14(12-22)20-15(13-7-8-13)16-19-9-11-21(16)4/h9,11,13-15,20H,5-8,10,12H2,1-4H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86801154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).