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

C15H16ClNO7S — CID 8951457

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H16ClNO7S/c1-8(14(18)17-10-2-3-25(20,21)6-10)24-15(19)9-4-11(16)13-12(5-9)22-7-23-13/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyBJTFZNUKVWTYJD-WCBMZHEXSA-N
MW389.81 g/mol
LogP0.92
Rot. Bonds4

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

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8951457) has the molecular formula C15H16ClNO7S and a molecular weight of 389.81 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8951457
Molecular FormulaC15H16ClNO7S
Molecular Weight389.81 g/mol
Exact Mass389.03
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H16ClNO7S/c1-8(14(18)17-10-2-3-25(20,21)6-10)24-15(19)9-4-11(16)13-12(5-9)22-7-23-13/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyBJTFZNUKVWTYJD-WCBMZHEXSA-N
XLogP0.92
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951461
[(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
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951720
7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 41320670
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38833096
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060769
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951554
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951639
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8608718

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8951457) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is BJTFZNUKVWTYJD-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H16ClNO7S/c1-8(14(18)17-10-2-3-25(20,21)6-10)24-15(19)9-4-11(16)13-12(5-9)22-7-23-13/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,18)/t8-,10+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 389.81 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8951457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).