propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H30N2O3 — CID 35809187

IUPACpropan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H30N2O3/c1-11(2)26-20(25)17-12(3)18(22-13(17)4)19(24)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16,22H,5-10H2,1-4H3,(H,23,24)
InChIKeyDMGUHAGOWAKTNF-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.90
Rot. Bonds4

About propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 35809187) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID35809187
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namepropan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H30N2O3/c1-11(2)26-20(25)17-12(3)18(22-13(17)4)19(24)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16,22H,5-10H2,1-4H3,(H,23,24)
InChIKeyDMGUHAGOWAKTNF-UHFFFAOYSA-N
XLogP3.90
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 35809187) is propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DMGUHAGOWAKTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-11(2)26-20(25)17-12(3)18(22-13(17)4)19(24)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16,22H,5-10H2,1-4H3,(H,23,24).
What are the key properties of propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 35809187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).