methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate

C18H23N3O3 — CID 10268386

IUPACmethyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2ccccc2)cc(C(C)(C)C)n1C
InChIInChI=1S/C18H23N3O3/c1-18(2,3)14-11-13(15(21(14)4)16(22)24-5)20-17(23)19-12-9-7-6-8-10-12/h6-11H,1-5H3,(H2,19,20,23)
InChIKeyRSXVPNKVQYUECM-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.75
Rot. Bonds3

About methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate

methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate (PubChem CID 10268386) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate
PubChem CID10268386
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2ccccc2)cc(C(C)(C)C)n1C
InChIInChI=1S/C18H23N3O3/c1-18(2,3)14-11-13(15(21(14)4)16(22)24-5)20-17(23)19-12-9-7-6-8-10-12/h6-11H,1-5H3,(H2,19,20,23)
InChIKeyRSXVPNKVQYUECM-UHFFFAOYSA-N
XLogP3.75
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea
CID 22946448
N-[2-(phenylcarbamoylamino)phenyl]acetamide
CID 113093680
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
CID 19449798
1-(5-hydroxy-2,4-dimethoxyphenyl)-3-phenylurea
CID 22099500
1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401
methyl N-(phenylcarbamoyl)carbamate
CID 13097714
methyl 3-[(2-iodophenyl)carbamoylamino]benzoate
CID 108869084
methyl 3-[(2-chlorophenyl)carbamoylamino]benzoate
CID 43404884
2-amino-N-[4,5-dimethoxy-2-(phenylcarbamoylamino)phenyl]acetamide
CID 39184918
methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate
CID 102491525

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate (CID 10268386) is methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate is COC(=O)c1c(NC(=O)Nc2ccccc2)cc(C(C)(C)C)n1C.
What is the InChIKey of methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate?
The InChIKey is RSXVPNKVQYUECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)14-11-13(15(21(14)4)16(22)24-5)20-17(23)19-12-9-7-6-8-10-12/h6-11H,1-5H3,(H2,19,20,23).
What are the key properties of methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate?
methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 10268386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).