tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate

C23H30F2N2O6 — CID 168852258

IUPACtert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1c2c(F)cc(F)cc2OCC12CC2
InChIInChI=1S/C23H30F2N2O6/c1-21(2,3)32-19(29)26-17(18(28)27-20(30)33-22(4,5)6)16-15-13(25)9-12(24)10-14(15)31-11-23(16)7-8-23/h9-10,16-17H,7-8,11H2,1-6H3,(H,26,29)(H,27,28,30)/t16?,17-/m0/s1
InChIKeyDTQPMNRXAJWSER-DJNXLDHESA-N
MW468.50 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate

tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate (PubChem CID 168852258) has the molecular formula C23H30F2N2O6 and a molecular weight of 468.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate
PubChem CID168852258
Molecular FormulaC23H30F2N2O6
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC Nametert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1c2c(F)cc(F)cc2OCC12CC2
InChIInChI=1S/C23H30F2N2O6/c1-21(2,3)32-19(29)26-17(18(28)27-20(30)33-22(4,5)6)16-15-13(25)9-12(24)10-14(15)31-11-23(16)7-8-23/h9-10,16-17H,7-8,11H2,1-6H3,(H,26,29)(H,27,28,30)/t16?,17-/m0/s1
InChIKeyDTQPMNRXAJWSER-DJNXLDHESA-N
XLogP4.17
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate (CID 168852258) is tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate is CC(C)(C)OC(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1c2c(F)cc(F)cc2OCC12CC2.
What is the InChIKey of tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate?
The InChIKey is DTQPMNRXAJWSER-DJNXLDHESA-N. The full InChI is InChI=1S/C23H30F2N2O6/c1-21(2,3)32-19(29)26-17(18(28)27-20(30)33-22(4,5)6)16-15-13(25)9-12(24)10-14(15)31-11-23(16)7-8-23/h9-10,16-17H,7-8,11H2,1-6H3,(H,26,29)(H,27,28,30)/t16?,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate?
tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate has a molecular weight of 468.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]carbamate is sourced from PubChem (CID 168852258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).