tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate

C19H27NO5S — CID 129413143

IUPACtert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
SMILESCCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO5S/c1-6-13-8-10-14(11-9-13)15-16(26(23,24)7-2)19(15,12-21)20-17(22)25-18(3,4)5/h8-12,15-16H,6-7H2,1-5H3,(H,20,22)/t15-,16+,19-/m0/s1
InChIKeyCUDZMCHMQZJDDB-FCEWJHQRSA-N
MW381.49 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate

tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate (PubChem CID 129413143) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
PubChem CID129413143
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nametert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
SMILESCCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO5S/c1-6-13-8-10-14(11-9-13)15-16(26(23,24)7-2)19(15,12-21)20-17(22)25-18(3,4)5/h8-12,15-16H,6-7H2,1-5H3,(H,20,22)/t15-,16+,19-/m0/s1
InChIKeyCUDZMCHMQZJDDB-FCEWJHQRSA-N
XLogP2.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.61
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-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413132
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019
tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
CID 129412871
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
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
CID 124745511
tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102571023
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124857273
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400
tert-butyl N-[2-(4-ethylanilino)-2-oxoethoxy]carbamate
CID 172690542
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
CID 124859001
tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102569699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate (CID 129413143) is tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate is CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate?
The InChIKey is CUDZMCHMQZJDDB-FCEWJHQRSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-6-13-8-10-14(11-9-13)15-16(26(23,24)7-2)19(15,12-21)20-17(22)25-18(3,4)5/h8-12,15-16H,6-7H2,1-5H3,(H,20,22)/t15-,16+,19-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate?
tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate has a molecular weight of 381.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate is sourced from PubChem (CID 129413143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).