(1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C13H23ClN2O4S — CID 118915025

IUPAC(1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H](CN1C(=O)O)N(S(=O)(=O)CCCCl)C2
InChIInChI=1S/C13H23ClN2O4S/c1-12(2,3)13-7-10(8-15(13)11(17)18)16(9-13)21(19,20)6-4-5-14/h10H,4-9H2,1-3H3,(H,17,18)/t10-,13+/m1/s1
InChIKeyQWXFBRRPPKLZKN-MFKMUULPSA-N
MW338.86 g/mol
LogP1.80
Rot. Bonds4

About (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 118915025) has the molecular formula C13H23ClN2O4S and a molecular weight of 338.86 g/mol. Its IUPAC name is (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID118915025
Molecular FormulaC13H23ClN2O4S
Molecular Weight338.86 g/mol
Exact Mass338.11
IUPAC Name(1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H](CN1C(=O)O)N(S(=O)(=O)CCCCl)C2
InChIInChI=1S/C13H23ClN2O4S/c1-12(2,3)13-7-10(8-15(13)11(17)18)16(9-13)21(19,20)6-4-5-14/h10H,4-9H2,1-3H3,(H,17,18)/t10-,13+/m1/s1
InChIKeyQWXFBRRPPKLZKN-MFKMUULPSA-N
XLogP1.80
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 51.80
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 (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 118915025) is (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)[C@@]12C[C@H](CN1C(=O)O)N(S(=O)(=O)CCCCl)C2.
What is the InChIKey of (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QWXFBRRPPKLZKN-MFKMUULPSA-N. The full InChI is InChI=1S/C13H23ClN2O4S/c1-12(2,3)13-7-10(8-15(13)11(17)18)16(9-13)21(19,20)6-4-5-14/h10H,4-9H2,1-3H3,(H,17,18)/t10-,13+/m1/s1.
What are the key properties of (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 338.86 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 118915025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).