[(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid

C17H26N2O4 — CID 145497590

IUPAC[(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid
SMILESCCCCC(CCCN(C(=O)O)c1cccnc1)C(=O)OCC
InChIInChI=1S/C17H26N2O4/c1-3-5-8-14(16(20)23-4-2)9-7-12-19(17(21)22)15-10-6-11-18-13-15/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3,(H,21,22)
InChIKeyKNVFLEQFBKWQGD-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.72
Rot. Bonds10

About [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid

[(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid (PubChem CID 145497590) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid.

Molecular Properties

Compound Name[(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid
PubChem CID145497590
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name[(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid
SMILESCCCCC(CCCN(C(=O)O)c1cccnc1)C(=O)OCC
InChIInChI=1S/C17H26N2O4/c1-3-5-8-14(16(20)23-4-2)9-7-12-19(17(21)22)15-10-6-11-18-13-15/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3,(H,21,22)
InChIKeyKNVFLEQFBKWQGD-UHFFFAOYSA-N
XLogP3.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid?
The IUPAC name of [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid (CID 145497590) is [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid.
What is the SMILES notation for [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid?
The canonical SMILES for [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid is CCCCC(CCCN(C(=O)O)c1cccnc1)C(=O)OCC.
What is the InChIKey of [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid?
The InChIKey is KNVFLEQFBKWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-3-5-8-14(16(20)23-4-2)9-7-12-19(17(21)22)15-10-6-11-18-13-15/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3,(H,21,22).
What are the key properties of [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid?
[(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid has a molecular weight of 322.40 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-ethoxycarbonyloctyl]-pyridin-3-ylcarbamic acid is sourced from PubChem (CID 145497590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).