tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate

C17H22ClNO5S — CID 129413132

IUPACtert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
SMILESCCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClNO5S/c1-5-25(22,23)14-13(11-7-6-8-12(18)9-11)17(14,10-20)19-15(21)24-16(2,3)4/h6-10,13-14H,5H2,1-4H3,(H,19,21)/t13-,14+,17-/m1/s1
InChIKeyBQXMCPXMFHMVIY-JKIFEVAISA-N
MW387.89 g/mol
LogP2.70
Rot. Bonds5

About tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate

tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate (PubChem CID 129413132) has the molecular formula C17H22ClNO5S and a molecular weight of 387.89 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
PubChem CID129413132
Molecular FormulaC17H22ClNO5S
Molecular Weight387.89 g/mol
Exact Mass387.09
IUPAC Nametert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
SMILESCCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClNO5S/c1-5-25(22,23)14-13(11-7-6-8-12(18)9-11)17(14,10-20)19-15(21)24-16(2,3)4/h6-10,13-14H,5H2,1-4H3,(H,19,21)/t13-,14+,17-/m1/s1
InChIKeyBQXMCPXMFHMVIY-JKIFEVAISA-N
XLogP2.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413143
tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
CID 129412871
tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102571023
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019
(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile
CID 124675700
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 124857430
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropyl]carbamate
CID 124857270
[2-(3-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 102570390
[2-(3-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102570451
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124858853
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate (CID 129413132) is tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate is CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate?
The InChIKey is BQXMCPXMFHMVIY-JKIFEVAISA-N. The full InChI is InChI=1S/C17H22ClNO5S/c1-5-25(22,23)14-13(11-7-6-8-12(18)9-11)17(14,10-20)19-15(21)24-16(2,3)4/h6-10,13-14H,5H2,1-4H3,(H,19,21)/t13-,14+,17-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate?
tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate has a molecular weight of 387.89 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate is sourced from PubChem (CID 129413132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).