methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate

C20H24N2O4 — CID 12894347

IUPACmethyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)c1c2c(c(CO)n1-c1ccccc1)C(C)(C)CC2(C)C(N)=O
InChIInChI=1S/C20H24N2O4/c1-19(2)11-20(3,18(21)25)15-14(19)13(10-23)22(16(15)17(24)26-4)12-8-6-5-7-9-12/h5-9,23H,10-11H2,1-4H3,(H2,21,25)
InChIKeyHUVOHFAMTCPTPE-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.18
Rot. Bonds4

About methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate

methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 12894347) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID12894347
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)c1c2c(c(CO)n1-c1ccccc1)C(C)(C)CC2(C)C(N)=O
InChIInChI=1S/C20H24N2O4/c1-19(2)11-20(3,18(21)25)15-14(19)13(10-23)22(16(15)17(24)26-4)12-8-6-5-7-9-12/h5-9,23H,10-11H2,1-4H3,(H2,21,25)
InChIKeyHUVOHFAMTCPTPE-UHFFFAOYSA-N
XLogP2.18
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate (CID 12894347) is methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)c1c2c(c(CO)n1-c1ccccc1)C(C)(C)CC2(C)C(N)=O.
What is the InChIKey of methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is HUVOHFAMTCPTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-19(2)11-20(3,18(21)25)15-14(19)13(10-23)22(16(15)17(24)26-4)12-8-6-5-7-9-12/h5-9,23H,10-11H2,1-4H3,(H2,21,25).
What are the key properties of methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate?
methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 12894347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).