9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate

C29H31N3O8 — CID 11478387

IUPAC9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate
SMILESCc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@]3(O)CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C29H31N3O8/c1-17-13-32(26(35)31-24(17)34)25-23-29(37,28(15-33,40-25)16-39-23)11-6-12-30-27(36)38-14-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,13,22-23,25,33,37H,6,11-12,14-16H2,1H3,(H,30,36)(H,31,34,35)/t23-,25+,28-,29-/m0/s1
InChIKeyLKHRNEWLJUMEIX-MDPQSHMSSA-N
MW549.58 g/mol
LogP1.55
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate (PubChem CID 11478387) has the molecular formula C29H31N3O8 and a molecular weight of 549.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate
PubChem CID11478387
Molecular FormulaC29H31N3O8
Molecular Weight549.58 g/mol
Exact Mass549.21
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate
SMILESCc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@]3(O)CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C29H31N3O8/c1-17-13-32(26(35)31-24(17)34)25-23-29(37,28(15-33,40-25)16-39-23)11-6-12-30-27(36)38-14-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,13,22-23,25,33,37H,6,11-12,14-16H2,1H3,(H,30,36)(H,31,34,35)/t23-,25+,28-,29-/m0/s1
InChIKeyLKHRNEWLJUMEIX-MDPQSHMSSA-N
XLogP1.55
TPSA152.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate with MolForge

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Related Compounds

(3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 101249158
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 46898630
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
9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate
CID 118258686
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
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
9H-fluoren-9-ylmethyl N-[2-[[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxymethyl]-2-phenyl-1,3-dioxan-5-yl]methoxy]ethyl]carbamate
CID 134275765
9H-fluoren-9-ylmethyl N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]carbamate
CID 18633287
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 155982377
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate (CID 11478387) is 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate is Cc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@]3(O)CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate?
The InChIKey is LKHRNEWLJUMEIX-MDPQSHMSSA-N. The full InChI is InChI=1S/C29H31N3O8/c1-17-13-32(26(35)31-24(17)34)25-23-29(37,28(15-33,40-25)16-39-23)11-6-12-30-27(36)38-14-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,13,22-23,25,33,37H,6,11-12,14-16H2,1H3,(H,30,36)(H,31,34,35)/t23-,25+,28-,29-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate has a molecular weight of 549.58 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate is sourced from PubChem (CID 11478387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).