(2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine

C29H39ClN2O6 — CID 175895809

IUPAC(2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.Cc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H28ClNO6.C8H11N/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4;1-7(9)8-5-3-2-4-6-8/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25);2-7H,9H2,1H3/t12?,13?,21-;7-/m10/s1
InChIKeyZAGCUMROIVUXLG-MCSXYXMFSA-N
MW547.09 g/mol
LogP6.62
Rot. Bonds4

About (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine

(2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine (PubChem CID 175895809) has the molecular formula C29H39ClN2O6 and a molecular weight of 547.09 g/mol. Its IUPAC name is (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name(2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine
PubChem CID175895809
Molecular FormulaC29H39ClN2O6
Molecular Weight547.09 g/mol
Exact Mass546.25
IUPAC Name(2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.Cc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H28ClNO6.C8H11N/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4;1-7(9)8-5-3-2-4-6-8/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25);2-7H,9H2,1H3/t12?,13?,21-;7-/m10/s1
InChIKeyZAGCUMROIVUXLG-MCSXYXMFSA-N
XLogP6.62
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.09
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine?
The IUPAC name of (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine (CID 175895809) is (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine.
What is the SMILES notation for (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine?
The canonical SMILES for (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine is C[C@H](N)c1ccccc1.Cc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine?
The InChIKey is ZAGCUMROIVUXLG-MCSXYXMFSA-N. The full InChI is InChI=1S/C21H28ClNO6.C8H11N/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4;1-7(9)8-5-3-2-4-6-8/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25);2-7H,9H2,1H3/t12?,13?,21-;7-/m10/s1.
What are the key properties of (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine?
(2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine has a molecular weight of 547.09 g/mol, XLogP of 6.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 175895809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).