ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate

C25H23NO4 — CID 54280060

IUPACethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate
SMILESCCOC(=O)[C@H](C1c2ccccc2-c2ccccc21)N(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-3-30-24(27)23(26(25(28)29-2)17-11-5-4-6-12-17)22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)22/h4-16,22-23H,3H2,1-2H3/t23-/m0/s1
InChIKeyRQELVZBQDYBWJJ-QHCPKHFHSA-N
MW401.46 g/mol
LogP5.00
Rot. Bonds5

About ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate

ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate (PubChem CID 54280060) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate
PubChem CID54280060
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Nameethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate
SMILESCCOC(=O)[C@H](C1c2ccccc2-c2ccccc21)N(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-3-30-24(27)23(26(25(28)29-2)17-11-5-4-6-12-17)22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)22/h4-16,22-23H,3H2,1-2H3/t23-/m0/s1
InChIKeyRQELVZBQDYBWJJ-QHCPKHFHSA-N
XLogP5.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(9H-fluoren-9-yl)-3-methylbutanoate
CID 141437716
2-(N-methoxycarbonylanilino)butanoic acid
CID 70150820
(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602
ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
CID 134521705
9H-fluoren-9-ylmethyl N-phenyl-N-propanoylcarbamate
CID 54097976
(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid
CID 44593788
(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
methyl (2S)-2-(N-propanoylanilino)butanoate
CID 95626471
2-(9H-fluoren-9-yl)-4-methoxy-4-oxobutanoic acid
CID 102547292
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
propyl N-phenyl-N-propan-2-ylcarbamate
CID 71384708
dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate
CID 174985564

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate?
The IUPAC name of ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate (CID 54280060) is ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate.
What is the SMILES notation for ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate?
The canonical SMILES for ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate is CCOC(=O)[C@H](C1c2ccccc2-c2ccccc21)N(C(=O)OC)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate?
The InChIKey is RQELVZBQDYBWJJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO4/c1-3-30-24(27)23(26(25(28)29-2)17-11-5-4-6-12-17)22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)22/h4-16,22-23H,3H2,1-2H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate?
ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate has a molecular weight of 401.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate is sourced from PubChem (CID 54280060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).