(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H28ClNO4SSi — CID 70347659

IUPAC(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(CCCCl)S[C@H]12
InChIInChI=1S/C17H28ClNO4SSi/c1-10(23-25(5,6)17(2,3)4)12-14(20)19-13(16(21)22)11(8-7-9-18)24-15(12)19/h10,12,15H,7-9H2,1-6H3,(H,21,22)/t10-,12+,15-/m1/s1
InChIKeyLNDCWNKVMARCSD-IFUGULHKSA-N
MW406.02 g/mol
LogP4.24
Rot. Bonds7

About (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70347659) has the molecular formula C17H28ClNO4SSi and a molecular weight of 406.02 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70347659
Molecular FormulaC17H28ClNO4SSi
Molecular Weight406.02 g/mol
Exact Mass405.12
IUPAC Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(CCCCl)S[C@H]12
InChIInChI=1S/C17H28ClNO4SSi/c1-10(23-25(5,6)17(2,3)4)12-14(20)19-13(16(21)22)11(8-7-9-18)24-15(12)19/h10,12,15H,7-9H2,1-6H3,(H,21,22)/t10-,12+,15-/m1/s1
InChIKeyLNDCWNKVMARCSD-IFUGULHKSA-N
XLogP4.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.02
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 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

(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67684120
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683914
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70348081
CID 45278232
CID 45278232
CID 67829184
CID 67829184
6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908531
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70393621
CID 45278229
CID 45278229
methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154413243
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139601889
CID 45278228
CID 45278228
(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851424

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70347659) is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(CCCCl)S[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LNDCWNKVMARCSD-IFUGULHKSA-N. The full InChI is InChI=1S/C17H28ClNO4SSi/c1-10(23-25(5,6)17(2,3)4)12-14(20)19-13(16(21)22)11(8-7-9-18)24-15(12)19/h10,12,15H,7-9H2,1-6H3,(H,21,22)/t10-,12+,15-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 406.02 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70347659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).