butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate

C17H22N2O4 — CID 134786211

IUPACbutyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
SMILESCCCCOC(=O)N1C[C@@H](C(N)=O)[C@@H]2Oc3c(C)cccc3[C@@H]21
InChIInChI=1S/C17H22N2O4/c1-3-4-8-22-17(21)19-9-12(16(18)20)15-13(19)11-7-5-6-10(2)14(11)23-15/h5-7,12-13,15H,3-4,8-9H2,1-2H3,(H2,18,20)/t12-,13+,15+/m1/s1
InChIKeyCZHTXZCROVLHHD-IPYPFGDCSA-N
MW318.37 g/mol
LogP2.15
Rot. Bonds4

About butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate

butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate (PubChem CID 134786211) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebutyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
PubChem CID134786211
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namebutyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
SMILESCCCCOC(=O)N1C[C@@H](C(N)=O)[C@@H]2Oc3c(C)cccc3[C@@H]21
InChIInChI=1S/C17H22N2O4/c1-3-4-8-22-17(21)19-9-12(16(18)20)15-13(19)11-7-5-6-10(2)14(11)23-15/h5-7,12-13,15H,3-4,8-9H2,1-2H3,(H2,18,20)/t12-,13+,15+/m1/s1
InChIKeyCZHTXZCROVLHHD-IPYPFGDCSA-N
XLogP2.15
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
CID 155901080
1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate
CID 142553769
octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate
CID 98547012
butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate
CID 57299169
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156500442
ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479971
butyl (2R)-2-phenylmethoxypyrrolidine-1-carboxylate
CID 150470163
butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate
CID 175794942
butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145027243
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866

Frequently Asked Questions

What is the IUPAC name of butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate (CID 134786211) is butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate is CCCCOC(=O)N1C[C@@H](C(N)=O)[C@@H]2Oc3c(C)cccc3[C@@H]21.
What is the InChIKey of butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate?
The InChIKey is CZHTXZCROVLHHD-IPYPFGDCSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-4-8-22-17(21)19-9-12(16(18)20)15-13(19)11-7-5-6-10(2)14(11)23-15/h5-7,12-13,15H,3-4,8-9H2,1-2H3,(H2,18,20)/t12-,13+,15+/m1/s1.
What are the key properties of butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate?
butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 134786211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).