propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate

C13H22ClNO3 — CID 21198545

IUPACpropan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate
SMILESCC(C)OC(=O)CN1CCC(CCC(=O)Cl)CC1
InChIInChI=1S/C13H22ClNO3/c1-10(2)18-13(17)9-15-7-5-11(6-8-15)3-4-12(14)16/h10-11H,3-9H2,1-2H3
InChIKeyPHNYBXSRPRWFBP-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.20
Rot. Bonds6

About propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate

propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate (PubChem CID 21198545) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate
PubChem CID21198545
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Namepropan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate
SMILESCC(C)OC(=O)CN1CCC(CCC(=O)Cl)CC1
InChIInChI=1S/C13H22ClNO3/c1-10(2)18-13(17)9-15-7-5-11(6-8-15)3-4-12(14)16/h10-11H,3-9H2,1-2H3
InChIKeyPHNYBXSRPRWFBP-UHFFFAOYSA-N
XLogP2.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate (CID 21198545) is propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate is CC(C)OC(=O)CN1CCC(CCC(=O)Cl)CC1.
What is the InChIKey of propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate?
The InChIKey is PHNYBXSRPRWFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-10(2)18-13(17)9-15-7-5-11(6-8-15)3-4-12(14)16/h10-11H,3-9H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate?
propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate has a molecular weight of 275.78 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(3-chloro-3-oxopropyl)piperidin-1-yl]acetate is sourced from PubChem (CID 21198545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).