tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate

C22H25NO5S — CID 129412871

IUPACtert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO5S/c1-15-10-12-17(13-11-15)29(26,27)19-18(16-8-6-5-7-9-16)22(19,14-24)23-20(25)28-21(2,3)4/h5-14,18-19H,1-4H3,(H,23,25)/t18-,19-,22+/m0/s1
InChIKeyVHOKFUOHKAMLTC-CNNODRBYSA-N
MW415.51 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate

tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate (PubChem CID 129412871) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
PubChem CID129412871
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nametert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO5S/c1-15-10-12-17(13-11-15)29(26,27)19-18(16-8-6-5-7-9-16)22(19,14-24)23-20(25)28-21(2,3)4/h5-14,18-19H,1-4H3,(H,23,25)/t18-,19-,22+/m0/s1
InChIKeyVHOKFUOHKAMLTC-CNNODRBYSA-N
XLogP3.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.40
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-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019
tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102571023
tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413132
tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413143
tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102569699
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
CID 124859001
6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid
CID 89158731
tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
CID 67524570
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 124857430
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate (CID 129412871) is tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate is Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate?
The InChIKey is VHOKFUOHKAMLTC-CNNODRBYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-15-10-12-17(13-11-15)29(26,27)19-18(16-8-6-5-7-9-16)22(19,14-24)23-20(25)28-21(2,3)4/h5-14,18-19H,1-4H3,(H,23,25)/t18-,19-,22+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate?
tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate has a molecular weight of 415.51 g/mol, XLogP of 3.40, 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,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate is sourced from PubChem (CID 129412871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).