[(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium

C27H28N2O4P+ — CID 58202513

IUPAC[(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium
SMILESCO[P+](=O)[C@H](N=C1c2ccccc2-c2ccccc21)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H27N2O4P/c1-27(2,3)33-26(30)29-23(18-12-6-5-7-13-18)25(34(31)32-4)28-24-21-16-10-8-14-19(21)20-15-9-11-17-22(20)24/h5-17,23,25H,1-4H3/p+1/t23-,25-/m0/s1
InChIKeySXESAIUUXAIUAZ-ZCYQVOJMSA-O
MW475.51 g/mol
LogP6.49
Rot. Bonds6

About [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium

[(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium (PubChem CID 58202513) has the molecular formula C27H28N2O4P+ and a molecular weight of 475.51 g/mol. Its IUPAC name is [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium
PubChem CID58202513
Molecular FormulaC27H28N2O4P+
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Name[(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium
SMILESCO[P+](=O)[C@H](N=C1c2ccccc2-c2ccccc21)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H27N2O4P/c1-27(2,3)33-26(30)29-23(18-12-6-5-7-13-18)25(34(31)32-4)28-24-21-16-10-8-14-19(21)20-15-9-11-17-22(20)24/h5-17,23,25H,1-4H3/p+1/t23-,25-/m0/s1
InChIKeySXESAIUUXAIUAZ-ZCYQVOJMSA-O
XLogP6.49
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 58202499
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
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102575578
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium?
The IUPAC name of [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium (CID 58202513) is [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium.
What is the SMILES notation for [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium?
The canonical SMILES for [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium is CO[P+](=O)[C@H](N=C1c2ccccc2-c2ccccc21)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium?
The InChIKey is SXESAIUUXAIUAZ-ZCYQVOJMSA-O. The full InChI is InChI=1S/C27H27N2O4P/c1-27(2,3)33-26(30)29-23(18-12-6-5-7-13-18)25(34(31)32-4)28-24-21-16-10-8-14-19(21)20-15-9-11-17-22(20)24/h5-17,23,25H,1-4H3/p+1/t23-,25-/m0/s1.
What are the key properties of [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium?
[(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium has a molecular weight of 475.51 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(fluoren-9-ylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-methoxy-oxophosphanium is sourced from PubChem (CID 58202513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).