ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid

C29H30N2O5 — CID 90762068

IUPACethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCC.O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24N2O5.C2H6/c30-25(28-23-13-6-5-12-21(23)26(31)32)24-14-7-15-29(24)27(33)34-16-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22;1-2/h1-6,8-13,22,24H,7,14-16H2,(H,28,30)(H,31,32);1-2H3
InChIKeyALDUIQZVNPTLSF-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.76
Rot. Bonds5

About ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid

ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 90762068) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Nameethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID90762068
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Nameethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCC.O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24N2O5.C2H6/c30-25(28-23-13-6-5-12-21(23)26(31)32)24-14-7-15-29(24)27(33)34-16-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22;1-2/h1-6,8-13,22,24H,7,14-16H2,(H,28,30)(H,31,32);1-2H3
InChIKeyALDUIQZVNPTLSF-UHFFFAOYSA-N
XLogP5.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59454334
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
CID 178195730
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
9H-fluoren-9-ylmethyl (2S)-2-(2,2,2-triphenylacetyl)pyrrolidine-1-carboxylate
CID 175704806
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid
CID 165486133
benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126004824
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid
CID 174237370
2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 139720894
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid (CID 90762068) is ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid is CC.O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is ALDUIQZVNPTLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5.C2H6/c30-25(28-23-13-6-5-12-21(23)26(31)32)24-14-7-15-29(24)27(33)34-16-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22;1-2/h1-6,8-13,22,24H,7,14-16H2,(H,28,30)(H,31,32);1-2H3.
What are the key properties of ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90762068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).