tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C31H34N2O4 — CID 58202499

IUPACtert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C(N=C1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C31H34N2O4/c1-30(2,3)36-28(34)27(25(20-14-8-7-9-15-20)33-29(35)37-31(4,5)6)32-26-23-18-12-10-16-21(23)22-17-11-13-19-24(22)26/h7-19,25,27H,1-6H3,(H,33,35)
InChIKeyMVXGXZOAZBVRCX-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.48
Rot. Bonds5

About tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 58202499) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID58202499
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Nametert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C(N=C1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C31H34N2O4/c1-30(2,3)36-28(34)27(25(20-14-8-7-9-15-20)33-29(35)37-31(4,5)6)32-26-23-18-12-10-16-21(23)22-17-11-13-19-24(22)26/h7-19,25,27H,1-6H3,(H,33,35)
InChIKeyMVXGXZOAZBVRCX-UHFFFAOYSA-N
XLogP6.48
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102575578
[(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium
CID 58202513
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[2-(fluoren-9-ylideneamino)-1-thiophen-2-ylpropyl]carbamate
CID 143862681
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 58202499) is tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)NC(c1ccccc1)C(N=C1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is MVXGXZOAZBVRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-30(2,3)36-28(34)27(25(20-14-8-7-9-15-20)33-29(35)37-31(4,5)6)32-26-23-18-12-10-16-21(23)22-17-11-13-19-24(22)26/h7-19,25,27H,1-6H3,(H,33,35).
What are the key properties of tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 498.62 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 58202499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).