ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate

C22H30N2O4 — CID 21261012

IUPACethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C2(NC(=O)OC(C)(C)C)CC2)CN(Cc2ccccc2)C1
InChIInChI=1S/C22H30N2O4/c1-5-27-19(25)17-14-24(13-16-9-7-6-8-10-16)15-18(17)22(11-12-22)23-20(26)28-21(2,3)4/h6-10H,5,11-15H2,1-4H3,(H,23,26)
InChIKeyDKZZOVBDCMRJOL-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.42
Rot. Bonds6

About ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate

ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate (PubChem CID 21261012) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate
PubChem CID21261012
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C2(NC(=O)OC(C)(C)C)CC2)CN(Cc2ccccc2)C1
InChIInChI=1S/C22H30N2O4/c1-5-27-19(25)17-14-24(13-16-9-7-6-8-10-16)15-18(17)22(11-12-22)23-20(26)28-21(2,3)4/h6-10H,5,11-15H2,1-4H3,(H,23,26)
InChIKeyDKZZOVBDCMRJOL-UHFFFAOYSA-N
XLogP3.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate (CID 21261012) is ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C(C2(NC(=O)OC(C)(C)C)CC2)CN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is DKZZOVBDCMRJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-27-19(25)17-14-24(13-16-9-7-6-8-10-16)15-18(17)22(11-12-22)23-20(26)28-21(2,3)4/h6-10H,5,11-15H2,1-4H3,(H,23,26).
What are the key properties of ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 21261012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).