[(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate

C33H31NO3 — CID 101117246

IUPAC[(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](Cc1ccc(OC)cc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H31NO3/c1-4-32(37-23(2)35)31(22-24-18-20-26(36-3)21-19-24)34-33(25-12-6-5-7-13-25)29-16-10-8-14-27(29)28-15-9-11-17-30(28)33/h4-21,31-32,34H,1,22H2,2-3H3/t31-,32-/m0/s1
InChIKeySPRAWOSFRYWWEI-ACHIHNKUSA-N
MW489.62 g/mol
LogP6.29
Rot. Bonds9

About [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate

[(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate (PubChem CID 101117246) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate
PubChem CID101117246
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name[(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](Cc1ccc(OC)cc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H31NO3/c1-4-32(37-23(2)35)31(22-24-18-20-26(36-3)21-19-24)34-33(25-12-6-5-7-13-25)29-16-10-8-14-27(29)28-15-9-11-17-30(28)33/h4-21,31-32,34H,1,22H2,2-3H3/t31-,32-/m0/s1
InChIKeySPRAWOSFRYWWEI-ACHIHNKUSA-N
XLogP6.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol
CID 15540900
[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate
CID 57341496
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
[(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate
CID 11484132
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 22116668
methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 132933261
[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
[(2S)-1-(4-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl] acetate
CID 15421892
dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate
CID 11048212
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate?
The IUPAC name of [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate (CID 101117246) is [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate?
The canonical SMILES for [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate is C=C[C@H](OC(C)=O)[C@H](Cc1ccc(OC)cc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate?
The InChIKey is SPRAWOSFRYWWEI-ACHIHNKUSA-N. The full InChI is InChI=1S/C33H31NO3/c1-4-32(37-23(2)35)31(22-24-18-20-26(36-3)21-19-24)34-33(25-12-6-5-7-13-25)29-16-10-8-14-27(29)28-15-9-11-17-30(28)33/h4-21,31-32,34H,1,22H2,2-3H3/t31-,32-/m0/s1.
What are the key properties of [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate?
[(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate has a molecular weight of 489.62 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate is sourced from PubChem (CID 101117246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).