tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate

C30H37N2O5PS — CID 123201172

IUPACtert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate
SMILESCC(C)OP(=O)(OC(C)C)/C(=N\C1c2ccccc2-c2ccccc21)C(NC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C30H37N2O5PS/c1-19(2)36-38(34,37-20(3)4)28(27(25-17-12-18-39-25)32-29(33)35-30(5,6)7)31-26-23-15-10-8-13-21(23)22-14-9-11-16-24(22)26/h8-20,26-27H,1-7H3,(H,32,33)/b31-28-
InChIKeyNOSBOSBDSBULII-PNOGMODKSA-N
MW568.68 g/mol
LogP8.53
Rot. Bonds9

About tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate

tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate (PubChem CID 123201172) has the molecular formula C30H37N2O5PS and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate
PubChem CID123201172
Molecular FormulaC30H37N2O5PS
Molecular Weight568.68 g/mol
Exact Mass568.22
IUPAC Nametert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate
SMILESCC(C)OP(=O)(OC(C)C)/C(=N\C1c2ccccc2-c2ccccc21)C(NC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C30H37N2O5PS/c1-19(2)36-38(34,37-20(3)4)28(27(25-17-12-18-39-25)32-29(33)35-30(5,6)7)31-26-23-15-10-8-13-21(23)22-14-9-11-16-24(22)26/h8-20,26-27H,1-7H3,(H,32,33)/b31-28-
InChIKeyNOSBOSBDSBULII-PNOGMODKSA-N
XLogP8.53
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-(fluoren-9-ylideneamino)-1-thiophen-2-ylpropyl]carbamate
CID 143862681
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate
CID 45101789
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421
tert-butyl 2-thiophen-2-ylpropanoate
CID 66337067
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
CID 102516088
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate
CID 107237123
tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate
CID 107247756
(2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 142272029
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate (CID 123201172) is tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate is CC(C)OP(=O)(OC(C)C)/C(=N\C1c2ccccc2-c2ccccc21)C(NC(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate?
The InChIKey is NOSBOSBDSBULII-PNOGMODKSA-N. The full InChI is InChI=1S/C30H37N2O5PS/c1-19(2)36-38(34,37-20(3)4)28(27(25-17-12-18-39-25)32-29(33)35-30(5,6)7)31-26-23-15-10-8-13-21(23)22-14-9-11-16-24(22)26/h8-20,26-27H,1-7H3,(H,32,33)/b31-28-.
What are the key properties of tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate?
tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-di(propan-2-yloxy)phosphoryl-2-(9H-fluoren-9-ylimino)-1-thiophen-2-ylethyl]carbamate is sourced from PubChem (CID 123201172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).