trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate

C23H30N2O4 — CID 99788841

IUPACtrans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate
SMILESCCO[C@H]1C[C@@](NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)(C(=O)OC)C1(C)C
InChIInChI=1S/C23H30N2O4/c1-5-29-19-13-23(21(27)28-4,22(19,2)3)25-20(26)14-10-11-18-16(12-14)15-8-6-7-9-17(15)24-18/h10-12,19,24H,5-9,13H2,1-4H3,(H,25,26)/t19-,23+/m0/s1
InChIKeyXPFKNMWPEVOPML-WMZHIEFXSA-N
MW398.50 g/mol
LogP3.52
Rot. Bonds5

About trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate

trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate (PubChem CID 99788841) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate
PubChem CID99788841
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametrans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate
SMILESCCO[C@H]1C[C@@](NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)(C(=O)OC)C1(C)C
InChIInChI=1S/C23H30N2O4/c1-5-29-19-13-23(21(27)28-4,22(19,2)3)25-20(26)14-10-11-18-16(12-14)15-8-6-7-9-17(15)24-18/h10-12,19,24H,5-9,13H2,1-4H3,(H,25,26)/t19-,23+/m0/s1
InChIKeyXPFKNMWPEVOPML-WMZHIEFXSA-N
XLogP3.52
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate (CID 99788841) is trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate is CCO[C@H]1C[C@@](NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)(C(=O)OC)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate?
The InChIKey is XPFKNMWPEVOPML-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-29-19-13-23(21(27)28-4,22(19,2)3)25-20(26)14-10-11-18-16(12-14)15-8-6-7-9-17(15)24-18/h10-12,19,24H,5-9,13H2,1-4H3,(H,25,26)/t19-,23+/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate?
trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-ethoxy-2,2-dimethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 99788841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).