tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate

C16H27N5O4 — CID 145116232

IUPACtert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ncc(C(=O)NCC2(O)CCN(C(=O)OC(C)(C)C)CC2)n1N
InChIInChI=1S/C16H27N5O4/c1-11-18-9-12(21(11)17)13(22)19-10-16(24)5-7-20(8-6-16)14(23)25-15(2,3)4/h9,24H,5-8,10,17H2,1-4H3,(H,19,22)
InChIKeyFOJXVIWAIBOQQP-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.40
Rot. Bonds3

About tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 145116232) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID145116232
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Nametert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ncc(C(=O)NCC2(O)CCN(C(=O)OC(C)(C)C)CC2)n1N
InChIInChI=1S/C16H27N5O4/c1-11-18-9-12(21(11)17)13(22)19-10-16(24)5-7-20(8-6-16)14(23)25-15(2,3)4/h9,24H,5-8,10,17H2,1-4H3,(H,19,22)
InChIKeyFOJXVIWAIBOQQP-UHFFFAOYSA-N
XLogP0.40
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-hydroxy-4-[(pyrazin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 126847305
tert-butyl 4-hydroxy-4-(propylaminomethyl)piperidine-1-carboxylate
CID 90021748
tert-butyl 4-hydroxy-4-[(2-methylpropylamino)methyl]piperidine-1-carboxylate
CID 54250356
tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847200
tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane
CID 171506768
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 4-hydroxy-4-[(morpholin-4-ylamino)methyl]piperidine-1-carboxylate
CID 126847247
tert-butyl 4-(aminomethyl)-4-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322318
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate
CID 70946310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate (CID 145116232) is tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate is Cc1ncc(C(=O)NCC2(O)CCN(C(=O)OC(C)(C)C)CC2)n1N.
What is the InChIKey of tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FOJXVIWAIBOQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-11-18-9-12(21(11)17)13(22)19-10-16(24)5-7-20(8-6-16)14(23)25-15(2,3)4/h9,24H,5-8,10,17H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 145116232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).