1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

C34H38FN3O9 — CID 57341293

IUPAC1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
SMILESCc1cn([C@H]2C[C@H](F)[C@@H](COC(=O)CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H38FN3O9/c1-19-16-38(32(42)37-30(19)40)28-15-25(35)27(46-28)18-44-29(39)14-13-26(31(41)47-34(2,3)4)36-33(43)45-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,16,24-28H,13-15,17-18H2,1-4H3,(H,36,43)(H,37,40,42)/t25-,26-,27+,28+/m0/s1
InChIKeyOEUUWCORRAZJNS-YVHASNINSA-N
MW651.69 g/mol
LogP4.04
Rot. Bonds10

About 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (PubChem CID 57341293) has the molecular formula C34H38FN3O9 and a molecular weight of 651.69 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
PubChem CID57341293
Molecular FormulaC34H38FN3O9
Molecular Weight651.69 g/mol
Exact Mass651.26
IUPAC Name1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
SMILESCc1cn([C@H]2C[C@H](F)[C@@H](COC(=O)CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H38FN3O9/c1-19-16-38(32(42)37-30(19)40)28-15-25(35)27(46-28)18-44-29(39)14-13-26(31(41)47-34(2,3)4)36-33(43)45-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,16,24-28H,13-15,17-18H2,1-4H3,(H,36,43)(H,37,40,42)/t25-,26-,27+,28+/m0/s1
InChIKeyOEUUWCORRAZJNS-YVHASNINSA-N
XLogP4.04
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.69
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 57341836
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 170129960
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid
CID 102390121
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]pentanoate
CID 11050960

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (CID 57341293) is 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is Cc1cn([C@H]2C[C@H](F)[C@@H](COC(=O)CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The InChIKey is OEUUWCORRAZJNS-YVHASNINSA-N. The full InChI is InChI=1S/C34H38FN3O9/c1-19-16-38(32(42)37-30(19)40)28-15-25(35)27(46-28)18-44-29(39)14-13-26(31(41)47-34(2,3)4)36-33(43)45-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,16,24-28H,13-15,17-18H2,1-4H3,(H,36,43)(H,37,40,42)/t25-,26-,27+,28+/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate has a molecular weight of 651.69 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 57341293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).