[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid

C10H15N3O3 — CID 70922025

IUPAC[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid
SMILESCC1CCN(C(=O)CC#N)CC1NC(=O)O
InChIInChI=1S/C10H15N3O3/c1-7-3-5-13(9(14)2-4-11)6-8(7)12-10(15)16/h7-8,12H,2-3,5-6H2,1H3,(H,15,16)
InChIKeySFWPKGXUDQDXCH-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.40
Rot. Bonds2

About [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid

[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid (PubChem CID 70922025) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid
PubChem CID70922025
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid
SMILESCC1CCN(C(=O)CC#N)CC1NC(=O)O
InChIInChI=1S/C10H15N3O3/c1-7-3-5-13(9(14)2-4-11)6-8(7)12-10(15)16/h7-8,12H,2-3,5-6H2,1H3,(H,15,16)
InChIKeySFWPKGXUDQDXCH-UHFFFAOYSA-N
XLogP0.40
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid?
The IUPAC name of [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid (CID 70922025) is [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid?
The canonical SMILES for [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid is CC1CCN(C(=O)CC#N)CC1NC(=O)O.
What is the InChIKey of [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid?
The InChIKey is SFWPKGXUDQDXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7-3-5-13(9(14)2-4-11)6-8(7)12-10(15)16/h7-8,12H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid?
[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid has a molecular weight of 225.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 70922025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).