butyl 3,4-dihydro-2H-pyridine-1-carboxylate

C10H17NO2 — CID 162102120

IUPACbutyl 3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1C=CCCC1
InChIInChI=1S/C10H17NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h5,7H,2-4,6,8-9H2,1H3
InChIKeyZFAJGELRQAMMBA-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.53
Rot. Bonds3

About butyl 3,4-dihydro-2H-pyridine-1-carboxylate

butyl 3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162102120) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is butyl 3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID162102120
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namebutyl 3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1C=CCCC1
InChIInChI=1S/C10H17NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h5,7H,2-4,6,8-9H2,1H3
InChIKeyZFAJGELRQAMMBA-UHFFFAOYSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate
CID 10465102
Methyl 1,2,3,4-tetrahydropyridine-1-carboxylate
CID 11469123
1(4H)-pyridinecarboxylic acid, ethyl ester
CID 643367
Ethyl 2,3-dihydro-1H-pyrrole-1-carboxylate
CID 10931521
1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-, ethyl ester
CID 10997267
ethyl N-pent-4-enyl-N-prop-1-en-2-ylcarbamate
CID 101149474
ethyl N-hex-5-enyl-N-prop-1-en-2-ylcarbamate
CID 101149478
Tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
CID 166448085
Ethyl 4,5-dihydroazepine-1-carboxylate
CID 12792622
propyl 4H-pyridine-1-carboxylate
CID 17998218
allyl 3,4-dihydropyridine-1(2H)-carboxylate
CID 58919294
ethenyl 3,4-dihydro-2H-pyridine-1-carboxylate
CID 67943656

Frequently Asked Questions

What is the IUPAC name of butyl 3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of butyl 3,4-dihydro-2H-pyridine-1-carboxylate (CID 162102120) is butyl 3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 3,4-dihydro-2H-pyridine-1-carboxylate is CCCCOC(=O)N1C=CCCC1.
What is the InChIKey of butyl 3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZFAJGELRQAMMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-9-13-10(12)11-7-5-4-6-8-11/h5,7H,2-4,6,8-9H2,1H3.
What are the key properties of butyl 3,4-dihydro-2H-pyridine-1-carboxylate?
butyl 3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162102120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).