tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate

C30H37NO6 — CID 153347056

IUPACtert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate
SMILESC[C@@H]([C@@H]1COC2(CCCC2)O1)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)OC(C)(C)C
InChIInChI=1S/C30H37NO6/c1-19(25-18-35-30(36-25)14-7-8-15-30)26(27(32)37-29(2,3)4)31-28(33)34-17-21-11-9-13-23-22-12-6-5-10-20(22)16-24(21)23/h5-6,9-13,19,25-26H,7-8,14-18H2,1-4H3,(H,31,33)/t19-,25-,26-/m0/s1
InChIKeyIWFONTSKWXAAHR-CNVLFFCLSA-N
MW507.63 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate

tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate (PubChem CID 153347056) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate
PubChem CID153347056
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Nametert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate
SMILESC[C@@H]([C@@H]1COC2(CCCC2)O1)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)OC(C)(C)C
InChIInChI=1S/C30H37NO6/c1-19(25-18-35-30(36-25)14-7-8-15-30)26(27(32)37-29(2,3)4)31-28(33)34-17-21-11-9-13-23-22-12-6-5-10-20(22)16-24(21)23/h5-6,9-13,19,25-26H,7-8,14-18H2,1-4H3,(H,31,33)/t19-,25-,26-/m0/s1
InChIKeyIWFONTSKWXAAHR-CNVLFFCLSA-N
XLogP5.52
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
ethyl 2-[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-2-methylpropanoate
CID 175450580
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 87881323
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid
CID 23506292
4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate
CID 87967107
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683
[(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate
CID 69352885
(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid
CID 139831866
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
1-(propan-2-yloxymethyl)-9H-fluorene
CID 58283334

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate (CID 153347056) is tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate is C[C@@H]([C@@H]1COC2(CCCC2)O1)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate?
The InChIKey is IWFONTSKWXAAHR-CNVLFFCLSA-N. The full InChI is InChI=1S/C30H37NO6/c1-19(25-18-35-30(36-25)14-7-8-15-30)26(27(32)37-29(2,3)4)31-28(33)34-17-21-11-9-13-23-22-12-6-5-10-20(22)16-24(21)23/h5-6,9-13,19,25-26H,7-8,14-18H2,1-4H3,(H,31,33)/t19-,25-,26-/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate?
tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate has a molecular weight of 507.63 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 153347056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).