methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

C18H27N3O3 — CID 118263708

IUPACmethyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C18H27N3O3/c1-24-18(23)14-8-5-10-19-17(14)21-11-9-15(16(22)12-21)20-13-6-3-2-4-7-13/h5,8,10,13,15-16,20,22H,2-4,6-7,9,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyAJNIGLAHOWKSPB-HZPDHXFCSA-N
MW333.43 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263708) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263708
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C18H27N3O3/c1-24-18(23)14-8-5-10-19-17(14)21-11-9-15(16(22)12-21)20-13-6-3-2-4-7-13/h5,8,10,13,15-16,20,22H,2-4,6-7,9,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyAJNIGLAHOWKSPB-HZPDHXFCSA-N
XLogP1.73
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (CID 118263708) is methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is AJNIGLAHOWKSPB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-24-18(23)14-8-5-10-19-17(14)21-11-9-15(16(22)12-21)20-13-6-3-2-4-7-13/h5,8,10,13,15-16,20,22H,2-4,6-7,9,11-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).