ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C25H34F2N2O4S — CID 123861534

IUPACethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILES[C-]#[N+]c1ccc2c(c1)[C@@](N[S@@](=O)C(C)(C)C)(C(=O)OCC)C1(C2)C[C@@H](C)C(OC(F)F)[C@@H](C)C1
InChIInChI=1S/C25H34F2N2O4S/c1-8-32-21(30)25(29-34(31)23(4,5)6)19-11-18(28-7)10-9-17(19)14-24(25)12-15(2)20(16(3)13-24)33-22(26)27/h9-11,15-16,20,22,29H,8,12-14H2,1-6H3/t15-,16+,20?,24?,25-,34+/m1/s1
InChIKeyBBPBORYEAACNNP-XEMBIJONSA-N
MW496.62 g/mol
LogP5.26
Rot. Bonds6

About ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 123861534) has the molecular formula C25H34F2N2O4S and a molecular weight of 496.62 g/mol. Its IUPAC name is ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID123861534
Molecular FormulaC25H34F2N2O4S
Molecular Weight496.62 g/mol
Exact Mass496.22
IUPAC Nameethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILES[C-]#[N+]c1ccc2c(c1)[C@@](N[S@@](=O)C(C)(C)C)(C(=O)OCC)C1(C2)C[C@@H](C)C(OC(F)F)[C@@H](C)C1
InChIInChI=1S/C25H34F2N2O4S/c1-8-32-21(30)25(29-34(31)23(4,5)6)19-11-18(28-7)10-9-17(19)14-24(25)12-15(2)20(16(3)13-24)33-22(26)27/h9-11,15-16,20,22,29H,8,12-14H2,1-6H3/t15-,16+,20?,24?,25-,34+/m1/s1
InChIKeyBBPBORYEAACNNP-XEMBIJONSA-N
XLogP5.26
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 123861534) is ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is [C-]#[N+]c1ccc2c(c1)[C@@](N[S@@](=O)C(C)(C)C)(C(=O)OCC)C1(C2)C[C@@H](C)C(OC(F)F)[C@@H](C)C1.
What is the InChIKey of ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is BBPBORYEAACNNP-XEMBIJONSA-N. The full InChI is InChI=1S/C25H34F2N2O4S/c1-8-32-21(30)25(29-34(31)23(4,5)6)19-11-18(28-7)10-9-17(19)14-24(25)12-15(2)20(16(3)13-24)33-22(26)27/h9-11,15-16,20,22,29H,8,12-14H2,1-6H3/t15-,16+,20?,24?,25-,34+/m1/s1.
What are the key properties of ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 496.62 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 123861534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).