hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C10H17NO3 — CID 159101795

IUPAChydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)C1=CCCN(C(=O)OCO)C1
InChIInChI=1S/C10H17NO3/c1-8(2)9-4-3-5-11(6-9)10(13)14-7-12/h4,8,12H,3,5-7H2,1-2H3
InChIKeyKDJNUTVKELSTHS-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.36
Rot. Bonds2

About hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate

hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 159101795) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID159101795
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namehydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)C1=CCCN(C(=O)OCO)C1
InChIInChI=1S/C10H17NO3/c1-8(2)9-4-3-5-11(6-9)10(13)14-7-12/h4,8,12H,3,5-7H2,1-2H3
InChIKeyKDJNUTVKELSTHS-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934
hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate
CID 154349035
2-trimethylsilylethyl 5-formyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 54392133
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
5-propan-2-yl-1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 71159457
propyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19747986
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943101
prop-2-enyl 5-[(E)-hydroxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19747982
4-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 106314057
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 159101795) is hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)C1=CCCN(C(=O)OCO)C1.
What is the InChIKey of hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KDJNUTVKELSTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(2)9-4-3-5-11(6-9)10(13)14-7-12/h4,8,12H,3,5-7H2,1-2H3.
What are the key properties of hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 159101795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).