9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate

C27H20N2O5 — CID 165340462

IUPAC9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OC(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H20N2O5/c30-25-24(13-16-14-28-23-12-6-5-7-17(16)23)29(27(32)34-25)26(31)33-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,28H,13,15H2/t24-/m0/s1
InChIKeyLNVWJPHAVCIRIZ-DEOSSOPVSA-N
MW452.47 g/mol
LogP5.01
Rot. Bonds4

About 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate

9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate (PubChem CID 165340462) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
PubChem CID165340462
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OC(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H20N2O5/c30-25-24(13-16-14-28-23-12-6-5-7-17(16)23)29(27(32)34-25)26(31)33-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,28H,13,15H2/t24-/m0/s1
InChIKeyLNVWJPHAVCIRIZ-DEOSSOPVSA-N
XLogP5.01
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(2R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-(1H-indol-3-yl)pentanoic acid
CID 57355811
9H-fluoren-9-ylmethyl N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 71024265
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 156757873
9H-fluoren-9-ylmethyl (4S)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 14778072
ethyl 2-tert-butyl-4-(1H-indol-3-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15220945
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid
CID 2756075
(4R)-N-ethyl-4-(1H-indol-3-ylmethyl)-2,2-dimethyl-5-oxo-1,3-oxazolidine-3-carboxamide
CID 102060674
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 175853114
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate (CID 165340462) is 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate is O=C1OC(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is LNVWJPHAVCIRIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H20N2O5/c30-25-24(13-16-14-28-23-12-6-5-7-17(16)23)29(27(32)34-25)26(31)33-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,28H,13,15H2/t24-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 165340462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).