tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate

C18H31N3O3 — CID 13416441

IUPACtert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(N)n(CCCN2CCOCC2)c1C
InChIInChI=1S/C18H31N3O3/c1-13-14(2)21(8-6-7-20-9-11-23-12-10-20)16(19)15(13)17(22)24-18(3,4)5/h6-12,19H2,1-5H3
InChIKeyOAPFUYAGSLOAJX-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.36
Rot. Bonds5

About tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate

tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate (PubChem CID 13416441) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate
PubChem CID13416441
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(N)n(CCCN2CCOCC2)c1C
InChIInChI=1S/C18H31N3O3/c1-13-14(2)21(8-6-7-20-9-11-23-12-10-20)16(19)15(13)17(22)24-18(3,4)5/h6-12,19H2,1-5H3
InChIKeyOAPFUYAGSLOAJX-UHFFFAOYSA-N
XLogP2.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(3-morpholin-4-ylpropylamino)propanoate
CID 66336839
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
1-methoxypropan-2-yl 2-amino-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4029243
[(2R)-1-methoxypropan-2-yl] 2-amino-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7707255
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate
CID 3854944
ethyl 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135372990
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
2,6,7-trimethyl-1-(3-morpholin-4-ylpropyl)imidazo[4,5-c]pyridin-4-amine
CID 141069870
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-morpholin-4-ylpentanoic acid
CID 146596312
ethyl 7-morpholin-4-ylheptanoate
CID 56691255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate (CID 13416441) is tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate is Cc1c(C(=O)OC(C)(C)C)c(N)n(CCCN2CCOCC2)c1C.
What is the InChIKey of tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate?
The InChIKey is OAPFUYAGSLOAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-13-14(2)21(8-6-7-20-9-11-23-12-10-20)16(19)15(13)17(22)24-18(3,4)5/h6-12,19H2,1-5H3.
What are the key properties of tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate?
tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylate is sourced from PubChem (CID 13416441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).