[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C15H18ClNO5 — CID 40767517

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H18ClNO5/c1-8(2)9(3)17-13(18)6-20-15(19)10-4-11(16)14-12(5-10)21-7-22-14/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyXPBWKYHGWHZZQB-VIFPVBQESA-N
MW327.76 g/mol
LogP2.39
Rot. Bonds5

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 40767517) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID40767517
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H18ClNO5/c1-8(2)9(3)17-13(18)6-20-15(19)10-4-11(16)14-12(5-10)21-7-22-14/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyXPBWKYHGWHZZQB-VIFPVBQESA-N
XLogP2.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567826
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567838
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 29499161
[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767233
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567777
[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767248
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 40767517) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is CC(C)[C@H](C)NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is XPBWKYHGWHZZQB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-8(2)9(3)17-13(18)6-20-15(19)10-4-11(16)14-12(5-10)21-7-22-14/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 327.76 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 40767517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).