1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate

C31H34ClNO4 — CID 165341187

IUPAC1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CCCCl)C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H34ClNO4/c1-30(2,3)37-29(35)27(21-28(34)36-4)33(20-12-19-32)31(22-13-6-5-7-14-22)25-17-10-8-15-23(25)24-16-9-11-18-26(24)31/h5-11,13-18,27H,12,19-21H2,1-4H3/t27-/m0/s1
InChIKeyHUGSYOZKZCOQEH-MHZLTWQESA-N
MW520.07 g/mol
LogP6.16
Rot. Bonds9

About 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate

1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate (PubChem CID 165341187) has the molecular formula C31H34ClNO4 and a molecular weight of 520.07 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate
PubChem CID165341187
Molecular FormulaC31H34ClNO4
Molecular Weight520.07 g/mol
Exact Mass519.22
IUPAC Name1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CCCCl)C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H34ClNO4/c1-30(2,3)37-29(35)27(21-28(34)36-4)33(20-12-19-32)31(22-13-6-5-7-14-22)25-17-10-8-15-23(25)24-16-9-11-18-26(24)31/h5-11,13-18,27H,12,19-21H2,1-4H3/t27-/m0/s1
InChIKeyHUGSYOZKZCOQEH-MHZLTWQESA-N
XLogP6.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid
CID 10501979
dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate
CID 10346060
tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
CID 71490563
(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
CID 10551810
tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate
CID 10529985
methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate
CID 118344150
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
dimethyl (3R)-3-[(9-phenylfluoren-9-yl)amino]hexanedioate
CID 10982867
ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
CID 24939626
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 10554666
tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10625676

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate (CID 165341187) is 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate is COC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CCCCl)C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate?
The InChIKey is HUGSYOZKZCOQEH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34ClNO4/c1-30(2,3)37-29(35)27(21-28(34)36-4)33(20-12-19-32)31(22-13-6-5-7-14-22)25-17-10-8-15-23(25)24-16-9-11-18-26(24)31/h5-11,13-18,27H,12,19-21H2,1-4H3/t27-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate?
1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate has a molecular weight of 520.07 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate is sourced from PubChem (CID 165341187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).