tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate

C16H23FN2O4S — CID 124857273

IUPACtert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C16H23FN2O4S/c1-15(2,3)23-14(20)19-16(9-18)12(13(16)24(4,21)22)10-5-7-11(17)8-6-10/h5-8,12-13H,9,18H2,1-4H3,(H,19,20)/t12-,13-,16-/m1/s1
InChIKeyBGOVWFCZECJKAB-XJKCOSOUSA-N
MW358.44 g/mol
LogP1.56
Rot. Bonds4

About tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate

tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate (PubChem CID 124857273) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
PubChem CID124857273
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Nametert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C16H23FN2O4S/c1-15(2,3)23-14(20)19-16(9-18)12(13(16)24(4,21)22)10-5-7-11(17)8-6-10/h5-8,12-13H,9,18H2,1-4H3,(H,19,20)/t12-,13-,16-/m1/s1
InChIKeyBGOVWFCZECJKAB-XJKCOSOUSA-N
XLogP1.56
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropyl]carbamate
CID 124857270
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124858853
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 124857430
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400
tert-butyl N-[(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropyl]carbamate
CID 124857354
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
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
CID 124745511
cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 99989979
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100
tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413143
tert-butyl N-[1-(aminomethyl)-2,2-difluorocyclopropyl]carbamate
CID 167726383

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate (CID 124857273) is tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate?
The InChIKey is BGOVWFCZECJKAB-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-15(2,3)23-14(20)19-16(9-18)12(13(16)24(4,21)22)10-5-7-11(17)8-6-10/h5-8,12-13H,9,18H2,1-4H3,(H,19,20)/t12-,13-,16-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate?
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate is sourced from PubChem (CID 124857273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).