methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

C17H31N5O3 — CID 166990167

IUPACmethyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(N)C1COC1CCN(C2NC=CCN2)CC1
InChIInChI=1S/C17H31N5O3/c1-24-17(23)22-9-2-4-14(18)15(22)12-25-13-5-10-21(11-6-13)16-19-7-3-8-20-16/h3,7,13-16,19-20H,2,4-6,8-12,18H2,1H3
InChIKeyNGBDABCKFMSSBR-UHFFFAOYSA-N
MW353.47 g/mol
LogP0.02
Rot. Bonds4

About methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 166990167) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID166990167
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Namemethyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(N)C1COC1CCN(C2NC=CCN2)CC1
InChIInChI=1S/C17H31N5O3/c1-24-17(23)22-9-2-4-14(18)15(22)12-25-13-5-10-21(11-6-13)16-19-7-3-8-20-16/h3,7,13-16,19-20H,2,4-6,8-12,18H2,1H3
InChIKeyNGBDABCKFMSSBR-UHFFFAOYSA-N
XLogP0.02
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166854379
methyl 3-amino-2-[[1-(3-fluorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990227
ethyl 3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166990443
methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 166854002
[3-amino-2-[(4-methylcyclohexyl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854080
(2R,3S)-3-amino-N-(2-methoxyethyl)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxamide
CID 166990378
1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 166854054
(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-propylpiperidine-1-carboxamide
CID 166854143
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854183
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 166990167) is methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is COC(=O)N1CCCC(N)C1COC1CCN(C2NC=CCN2)CC1.
What is the InChIKey of methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is NGBDABCKFMSSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-24-17(23)22-9-2-4-14(18)15(22)12-25-13-5-10-21(11-6-13)16-19-7-3-8-20-16/h3,7,13-16,19-20H,2,4-6,8-12,18H2,1H3.
What are the key properties of methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166990167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).