methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate

C20H31N5O4 — CID 89006686

IUPACmethyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate
SMILESCOC(=O)[C@@H](NCC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1CCCCC1
InChIInChI=1S/C20H31N5O4/c1-29-19(27)17(15-5-3-2-4-6-15)21-11-14-7-9-25(10-8-14)20-22-12-16(13-23-20)18(26)24-28/h12-15,17,21,28H,2-11H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyCJAOTJXWYZRVGT-KRWDZBQOSA-N
MW405.50 g/mol
LogP1.52
Rot. Bonds7

About methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate

methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate (PubChem CID 89006686) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate
PubChem CID89006686
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate
SMILESCOC(=O)[C@@H](NCC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1CCCCC1
InChIInChI=1S/C20H31N5O4/c1-29-19(27)17(15-5-3-2-4-6-15)21-11-14-7-9-25(10-8-14)20-22-12-16(13-23-20)18(26)24-28/h12-15,17,21,28H,2-11H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyCJAOTJXWYZRVGT-KRWDZBQOSA-N
XLogP1.52
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate (CID 89006686) is methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate is COC(=O)[C@@H](NCC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate?
The InChIKey is CJAOTJXWYZRVGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-29-19(27)17(15-5-3-2-4-6-15)21-11-14-7-9-25(10-8-14)20-22-12-16(13-23-20)18(26)24-28/h12-15,17,21,28H,2-11H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate?
methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate has a molecular weight of 405.50 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate is sourced from PubChem (CID 89006686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).