tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate

C31H38N4O4 — CID 59637386

IUPACtert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C1=N\c1ccc2c(c1)Cc1cc(/N=C3\CCCN3C(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C31H38N4O4/c1-30(2,3)38-28(36)34-15-7-9-26(34)32-22-11-13-24-20(18-22)17-21-19-23(12-14-25(21)24)33-27-10-8-16-35(27)29(37)39-31(4,5)6/h11-14,18-19H,7-10,15-17H2,1-6H3/b32-26+,33-27+
InChIKeyPHYSYFFUWABXEP-RPZUVYPISA-N
MW530.67 g/mol
LogP7.38
Rot. Bonds2

About tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate

tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate (PubChem CID 59637386) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate
PubChem CID59637386
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nametert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C1=N\c1ccc2c(c1)Cc1cc(/N=C3\CCCN3C(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C31H38N4O4/c1-30(2,3)38-28(36)34-15-7-9-26(34)32-22-11-13-24-20(18-22)17-21-19-23(12-14-25(21)24)33-27-10-8-16-35(27)29(37)39-31(4,5)6/h11-14,18-19H,7-10,15-17H2,1-6H3/b32-26+,33-27+
InChIKeyPHYSYFFUWABXEP-RPZUVYPISA-N
XLogP7.38
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate
CID 59637372
tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135499706
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168605461
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143416963
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131556812
ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate
CID 24799647
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
CID 169302275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate (CID 59637386) is tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC/C1=N\c1ccc2c(c1)Cc1cc(/N=C3\CCCN3C(=O)OC(C)(C)C)ccc1-2.
What is the InChIKey of tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate?
The InChIKey is PHYSYFFUWABXEP-RPZUVYPISA-N. The full InChI is InChI=1S/C31H38N4O4/c1-30(2,3)38-28(36)34-15-7-9-26(34)32-22-11-13-24-20(18-22)17-21-19-23(12-14-25(21)24)33-27-10-8-16-35(27)29(37)39-31(4,5)6/h11-14,18-19H,7-10,15-17H2,1-6H3/b32-26+,33-27+.
What are the key properties of tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate?
tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]amino]-9H-fluoren-2-yl]imino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59637386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).