tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate

C22H35FN2O3 — CID 68858231

IUPACtert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate
SMILESCC1(C)CCC(N(C(=O)C(C)(C)CF)c2cc[nH]c2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H35FN2O3/c1-20(2,3)28-18(26)17-16(10-13-24-17)25(19(27)22(6,7)14-23)15-8-11-21(4,5)12-9-15/h10,13,15,24H,8-9,11-12,14H2,1-7H3
InChIKeySZWBJBNDJGDESB-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate

tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 68858231) has the molecular formula C22H35FN2O3 and a molecular weight of 394.53 g/mol. Its IUPAC name is tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID68858231
Molecular FormulaC22H35FN2O3
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Nametert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate
SMILESCC1(C)CCC(N(C(=O)C(C)(C)CF)c2cc[nH]c2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H35FN2O3/c1-20(2,3)28-18(26)17-16(10-13-24-17)25(19(27)22(6,7)14-23)15-8-11-21(4,5)12-9-15/h10,13,15,24H,8-9,11-12,14H2,1-7H3
InChIKeySZWBJBNDJGDESB-UHFFFAOYSA-N
XLogP5.27
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate (CID 68858231) is tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate is CC1(C)CCC(N(C(=O)C(C)(C)CF)c2cc[nH]c2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is SZWBJBNDJGDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN2O3/c1-20(2,3)28-18(26)17-16(10-13-24-17)25(19(27)22(6,7)14-23)15-8-11-21(4,5)12-9-15/h10,13,15,24H,8-9,11-12,14H2,1-7H3.
What are the key properties of tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate?
tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 394.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 68858231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).