benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate

C18H28N2O3S — CID 57463511

IUPACbenzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate
SMILESCC(C)(C)[S@@](=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-18(2,3)24(22)19-16-10-7-12-20(13-11-16)17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3/t16-,24+/m0/s1
InChIKeyKGNSETKTRNMUEZ-UPCLLVRISA-N
MW352.50 g/mol
LogP3.23
Rot. Bonds4

About benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate

benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate (PubChem CID 57463511) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate
PubChem CID57463511
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Namebenzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate
SMILESCC(C)(C)[S@@](=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-18(2,3)24(22)19-16-10-7-12-20(13-11-16)17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3/t16-,24+/m0/s1
InChIKeyKGNSETKTRNMUEZ-UPCLLVRISA-N
XLogP3.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
CID 110811707
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59142710
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate?
The IUPAC name of benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate (CID 57463511) is benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate?
The canonical SMILES for benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate is CC(C)(C)[S@@](=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate?
The InChIKey is KGNSETKTRNMUEZ-UPCLLVRISA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-18(2,3)24(22)19-16-10-7-12-20(13-11-16)17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3/t16-,24+/m0/s1.
What are the key properties of benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate?
benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 57463511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).