tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate

C25H29NO5 — CID 72802897

IUPACtert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
SMILESCCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29NO5/c1-5-22(27)21(14-23(28)31-25(2,3)4)26-24(29)30-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-21H,5,14-15H2,1-4H3,(H,26,29)
InChIKeyBOVORVCTMNCPCT-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate

tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate (PubChem CID 72802897) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
PubChem CID72802897
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
SMILESCCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29NO5/c1-5-22(27)21(14-23(28)31-25(2,3)4)26-24(29)30-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-21H,5,14-15H2,1-4H3,(H,26,29)
InChIKeyBOVORVCTMNCPCT-UHFFFAOYSA-N
XLogP4.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11733336
1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 10907352
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate?
The IUPAC name of tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate (CID 72802897) is tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate.
What is the SMILES notation for tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate?
The canonical SMILES for tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate is CCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate?
The InChIKey is BOVORVCTMNCPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-5-22(27)21(14-23(28)31-25(2,3)4)26-24(29)30-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-21H,5,14-15H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate?
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate has a molecular weight of 423.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate is sourced from PubChem (CID 72802897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).