tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C18H26N2O3 — CID 3136692

IUPACtert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-12-8-6-9-13(2)15(12)19-16(21)14-10-7-11-20(14)17(22)23-18(3,4)5/h6,8-9,14H,7,10-11H2,1-5H3,(H,19,21)
InChIKeyAKQGMGRLHJGDPJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 3136692) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID3136692
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-12-8-6-9-13(2)15(12)19-16(21)14-10-7-11-20(14)17(22)23-18(3,4)5/h6,8-9,14H,7,10-11H2,1-5H3,(H,19,21)
InChIKeyAKQGMGRLHJGDPJ-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 3136692) is tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AKQGMGRLHJGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-8-6-9-13(2)15(12)19-16(21)14-10-7-11-20(14)17(22)23-18(3,4)5/h6,8-9,14H,7,10-11H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 3136692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).