dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate

C27H25NO4 — CID 11048212

IUPACdimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate
SMILESCOC(=O)/C=C\[C@H](CC(=O)OC)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO4/c1-31-25(29)17-16-20(18-26(30)32-2)28-27(19-10-4-3-5-11-19)23-14-8-6-12-21(23)22-13-7-9-15-24(22)27/h3-17,20,28H,18H2,1-2H3/b17-16-/t20-/m1/s1
InChIKeyICWDDZZKIFRTOO-UAMJFUFUSA-N
MW427.50 g/mol
LogP4.21
Rot. Bonds7

About dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate

dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate (PubChem CID 11048212) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate
PubChem CID11048212
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Namedimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate
SMILESCOC(=O)/C=C\[C@H](CC(=O)OC)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO4/c1-31-25(29)17-16-20(18-26(30)32-2)28-27(19-10-4-3-5-11-19)23-14-8-6-12-21(23)22-13-7-9-15-24(22)27/h3-17,20,28H,18H2,1-2H3/b17-16-/t20-/m1/s1
InChIKeyICWDDZZKIFRTOO-UAMJFUFUSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3R)-3-[(9-phenylfluoren-9-yl)amino]hexanedioate
CID 10982867
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 132933261
2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 22116668
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
dimethyl (2S,3S)-2-hydroxy-3-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 10960718
(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid
CID 101350894
4-hydroxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanamide
CID 142746764
(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid
CID 10501979
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate?
The IUPAC name of dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate (CID 11048212) is dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate.
What is the SMILES notation for dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate?
The canonical SMILES for dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate is COC(=O)/C=C\[C@H](CC(=O)OC)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate?
The InChIKey is ICWDDZZKIFRTOO-UAMJFUFUSA-N. The full InChI is InChI=1S/C27H25NO4/c1-31-25(29)17-16-20(18-26(30)32-2)28-27(19-10-4-3-5-11-19)23-14-8-6-12-21(23)22-13-7-9-15-24(22)27/h3-17,20,28H,18H2,1-2H3/b17-16-/t20-/m1/s1.
What are the key properties of dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate?
dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate has a molecular weight of 427.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate is sourced from PubChem (CID 11048212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).