[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate

C17H22ClNO5 — CID 8951720

IUPAC[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)N(C(=O)[C@@H](C)OC(=O)c1cc(Cl)c2c(c1)OCO2)C(C)C
InChIInChI=1S/C17H22ClNO5/c1-9(2)19(10(3)4)16(20)11(5)24-17(21)12-6-13(18)15-14(7-12)22-8-23-15/h6-7,9-11H,8H2,1-5H3/t11-/m1/s1
InChIKeyVMQRUVBHTAYCEE-LLVKDONJSA-N
MW355.82 g/mol
LogP3.26
Rot. Bonds5

About [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8951720) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8951720
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Name[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)N(C(=O)[C@@H](C)OC(=O)c1cc(Cl)c2c(c1)OCO2)C(C)C
InChIInChI=1S/C17H22ClNO5/c1-9(2)19(10(3)4)16(20)11(5)24-17(21)12-6-13(18)15-14(7-12)22-8-23-15/h6-7,9-11H,8H2,1-5H3/t11-/m1/s1
InChIKeyVMQRUVBHTAYCEE-LLVKDONJSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8608718
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951595
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951597
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951435
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060769
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951457
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951461
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951554
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951639
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951491
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672186

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8951720) is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is CC(C)N(C(=O)[C@@H](C)OC(=O)c1cc(Cl)c2c(c1)OCO2)C(C)C.
What is the InChIKey of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is VMQRUVBHTAYCEE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-9(2)19(10(3)4)16(20)11(5)24-17(21)12-6-13(18)15-14(7-12)22-8-23-15/h6-7,9-11H,8H2,1-5H3/t11-/m1/s1.
What are the key properties of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8951720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).