tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate

C18H28N2O5S — CID 97168234

IUPACtert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
SMILESCOc1ccc(CS(=O)(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-11-5-6-15(12-20)19-26(22,23)13-14-7-9-16(24-4)10-8-14/h7-10,15,19H,5-6,11-13H2,1-4H3/t15-/m0/s1
InChIKeyBOUZDJKAERRTIX-HNNXBMFYSA-N
MW384.50 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 97168234) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
PubChem CID97168234
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
SMILESCOc1ccc(CS(=O)(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-11-5-6-15(12-20)19-26(22,23)13-14-7-9-16(24-4)10-8-14/h7-10,15,19H,5-6,11-13H2,1-4H3/t15-/m0/s1
InChIKeyBOUZDJKAERRTIX-HNNXBMFYSA-N
XLogP2.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171780
tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629704
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl (3R)-3-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171789
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168230
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate (CID 97168234) is tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate is COc1ccc(CS(=O)(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is BOUZDJKAERRTIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-11-5-6-15(12-20)19-26(22,23)13-14-7-9-16(24-4)10-8-14/h7-10,15,19H,5-6,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 97168234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).