(2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid

C22H31NO6 — CID 126481933

IUPAC(2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)c2c1O[C@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H31NO6/c1-12-11-16(19(24)25)13(2)18-17(12)27-22(6,28-18)14-7-9-15(10-8-14)23-20(26)29-21(3,4)5/h11,14-15H,7-10H2,1-6H3,(H,23,26)(H,24,25)/t14?,15?,22-/m0/s1
InChIKeyFXTODYLYRJCSAJ-MRHLONDUSA-N
MW405.49 g/mol
LogP4.57
Rot. Bonds3

About (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid

(2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 126481933) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID126481933
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)c2c1O[C@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H31NO6/c1-12-11-16(19(24)25)13(2)18-17(12)27-22(6,28-18)14-7-9-15(10-8-14)23-20(26)29-21(3,4)5/h11,14-15H,7-10H2,1-6H3,(H,23,26)(H,24,25)/t14?,15?,22-/m0/s1
InChIKeyFXTODYLYRJCSAJ-MRHLONDUSA-N
XLogP4.57
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (CID 126481933) is (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is Cc1cc(C(=O)O)c(C)c2c1O[C@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is FXTODYLYRJCSAJ-MRHLONDUSA-N. The full InChI is InChI=1S/C22H31NO6/c1-12-11-16(19(24)25)13(2)18-17(12)27-22(6,28-18)14-7-9-15(10-8-14)23-20(26)29-21(3,4)5/h11,14-15H,7-10H2,1-6H3,(H,23,26)(H,24,25)/t14?,15?,22-/m0/s1.
What are the key properties of (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
(2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4,7-trimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 126481933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).