tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate

C20H30N2O6S — CID 119039894

IUPACtert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate
SMILESCC1Cc2cc(S(=O)(=O)N3CCC(CO)(NC(=O)OC(C)(C)C)CC3)ccc2O1
InChIInChI=1S/C20H30N2O6S/c1-14-11-15-12-16(5-6-17(15)27-14)29(25,26)22-9-7-20(13-23,8-10-22)21-18(24)28-19(2,3)4/h5-6,12,14,23H,7-11,13H2,1-4H3,(H,21,24)
InChIKeyAJFQEUZOJNRUNU-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate

tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate (PubChem CID 119039894) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate
PubChem CID119039894
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Nametert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate
SMILESCC1Cc2cc(S(=O)(=O)N3CCC(CO)(NC(=O)OC(C)(C)C)CC3)ccc2O1
InChIInChI=1S/C20H30N2O6S/c1-14-11-15-12-16(5-6-17(15)27-14)29(25,26)22-9-7-20(13-23,8-10-22)21-18(24)28-19(2,3)4/h5-6,12,14,23H,7-11,13H2,1-4H3,(H,21,24)
InChIKeyAJFQEUZOJNRUNU-UHFFFAOYSA-N
XLogP2.05
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate (CID 119039894) is tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate is CC1Cc2cc(S(=O)(=O)N3CCC(CO)(NC(=O)OC(C)(C)C)CC3)ccc2O1.
What is the InChIKey of tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate?
The InChIKey is AJFQEUZOJNRUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-14-11-15-12-16(5-6-17(15)27-14)29(25,26)22-9-7-20(13-23,8-10-22)21-18(24)28-19(2,3)4/h5-6,12,14,23H,7-11,13H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate?
tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate has a molecular weight of 426.54 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 119039894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).