benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate

C25H31N3O4 — CID 142592206

IUPACbenzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2CN(C(=O)OCc2ccccc2)C3)C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)27-13-12-20(15-27)26-22-11-7-10-19-14-28(16-21(19)22)23(29)31-17-18-8-5-4-6-9-18/h4-11,20,26H,12-17H2,1-3H3
InChIKeyMMXHIPDNUPMAOC-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.76
Rot. Bonds4

About benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate

benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 142592206) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID142592206
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namebenzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2CN(C(=O)OCc2ccccc2)C3)C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)27-13-12-20(15-27)26-22-11-7-10-19-14-28(16-21(19)22)23(29)31-17-18-8-5-4-6-9-18/h4-11,20,26H,12-17H2,1-3H3
InChIKeyMMXHIPDNUPMAOC-UHFFFAOYSA-N
XLogP4.76
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate
CID 142592186
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate
CID 175299081
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate (CID 142592206) is benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2CN(C(=O)OCc2ccccc2)C3)C1.
What is the InChIKey of benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is MMXHIPDNUPMAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)27-13-12-20(15-27)26-22-11-7-10-19-14-28(16-21(19)22)23(29)31-17-18-8-5-4-6-9-18/h4-11,20,26H,12-17H2,1-3H3.
What are the key properties of benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 142592206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).