4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide

C12H21ClN2O3 — CID 83107155

IUPAC4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide
SMILESCC(C)NC(=O)C1COCCN1C(=O)C(C)CCl
InChIInChI=1S/C12H21ClN2O3/c1-8(2)14-11(16)10-7-18-5-4-15(10)12(17)9(3)6-13/h8-10H,4-7H2,1-3H3,(H,14,16)
InChIKeyYLSWMMDTPGEDTH-UHFFFAOYSA-N
MW276.76 g/mol
LogP0.61
Rot. Bonds4

About 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide

4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide (PubChem CID 83107155) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide
PubChem CID83107155
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide
SMILESCC(C)NC(=O)C1COCCN1C(=O)C(C)CCl
InChIInChI=1S/C12H21ClN2O3/c1-8(2)14-11(16)10-7-18-5-4-15(10)12(17)9(3)6-13/h8-10H,4-7H2,1-3H3,(H,14,16)
InChIKeyYLSWMMDTPGEDTH-UHFFFAOYSA-N
XLogP0.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide?
The IUPAC name of 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide (CID 83107155) is 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide?
The canonical SMILES for 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide is CC(C)NC(=O)C1COCCN1C(=O)C(C)CCl.
What is the InChIKey of 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide?
The InChIKey is YLSWMMDTPGEDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-8(2)14-11(16)10-7-18-5-4-15(10)12(17)9(3)6-13/h8-10H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide?
4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide has a molecular weight of 276.76 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropanoyl)-N-propan-2-ylmorpholine-3-carboxamide is sourced from PubChem (CID 83107155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).