benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H20Cl2N2O4S — CID 70468853

IUPACbenzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)N2C(=O)C(NC(=O)Cc3ccccc3)[C@H]2SC1(Cl)Cl
InChIInChI=1S/C22H20Cl2N2O4S/c1-21(20(29)30-13-15-10-6-3-7-11-15)22(23,24)31-19-17(18(28)26(19)21)25-16(27)12-14-8-4-2-5-9-14/h2-11,17,19H,12-13H2,1H3,(H,25,27)/t17?,19-,21?/m1/s1
InChIKeyHIPSXGJKUXNDHN-MOMVYJMYSA-N
MW479.39 g/mol
LogP3.26
Rot. Bonds6

About benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70468853) has the molecular formula C22H20Cl2N2O4S and a molecular weight of 479.39 g/mol. Its IUPAC name is benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70468853
Molecular FormulaC22H20Cl2N2O4S
Molecular Weight479.39 g/mol
Exact Mass478.05
IUPAC Namebenzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)N2C(=O)C(NC(=O)Cc3ccccc3)[C@H]2SC1(Cl)Cl
InChIInChI=1S/C22H20Cl2N2O4S/c1-21(20(29)30-13-15-10-6-3-7-11-15)22(23,24)31-19-17(18(28)26(19)21)25-16(27)12-14-8-4-2-5-9-14/h2-11,17,19H,12-13H2,1H3,(H,25,27)/t17?,19-,21?/m1/s1
InChIKeyHIPSXGJKUXNDHN-MOMVYJMYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70588032
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70595875
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
[3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102601856
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70468853) is benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C(=O)OCc2ccccc2)N2C(=O)C(NC(=O)Cc3ccccc3)[C@H]2SC1(Cl)Cl.
What is the InChIKey of benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HIPSXGJKUXNDHN-MOMVYJMYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4S/c1-21(20(29)30-13-15-10-6-3-7-11-15)22(23,24)31-19-17(18(28)26(19)21)25-16(27)12-14-8-4-2-5-9-14/h2-11,17,19H,12-13H2,1H3,(H,25,27)/t17?,19-,21?/m1/s1.
What are the key properties of benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 479.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70468853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).