[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate

C43H39ClN2O5 — CID 170161933

IUPAC[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
SMILESO=C(CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C43H39ClN2O5/c44-38-25-13-12-24-37(38)43(30-16-4-1-5-17-30,31-18-6-2-7-19-31)51-40(47)28-39(41(48)46-26-14-3-15-27-46)45-42(49)50-29-36-34-22-10-8-20-32(34)33-21-9-11-23-35(33)36/h1-2,4-13,16-25,36,39H,3,14-15,26-29H2,(H,45,49)
InChIKeyGBIICMOMDVXXGG-UHFFFAOYSA-N
MW699.25 g/mol
LogP8.48
Rot. Bonds10

About [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate

[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate (PubChem CID 170161933) has the molecular formula C43H39ClN2O5 and a molecular weight of 699.25 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
PubChem CID170161933
Molecular FormulaC43H39ClN2O5
Molecular Weight699.25 g/mol
Exact Mass698.25
IUPAC Name[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
SMILESO=C(CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C43H39ClN2O5/c44-38-25-13-12-24-37(38)43(30-16-4-1-5-17-30,31-18-6-2-7-19-31)51-40(47)28-39(41(48)46-26-14-3-15-27-46)45-42(49)50-29-36-34-22-10-8-20-32(34)33-21-9-11-23-35(33)36/h1-2,4-13,16-25,36,39H,3,14-15,26-29H2,(H,45,49)
InChIKeyGBIICMOMDVXXGG-UHFFFAOYSA-N
XLogP8.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.25
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 146562506
[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 175256760
[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 155088493
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
CID 155088512
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 121233561
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate
CID 167030765
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 155248442
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 130425514

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate?
The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate (CID 170161933) is [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate.
What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate?
The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate is O=C(CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate?
The InChIKey is GBIICMOMDVXXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39ClN2O5/c44-38-25-13-12-24-37(38)43(30-16-4-1-5-17-30,31-18-6-2-7-19-31)51-40(47)28-39(41(48)46-26-14-3-15-27-46)45-42(49)50-29-36-34-22-10-8-20-32(34)33-21-9-11-23-35(33)36/h1-2,4-13,16-25,36,39H,3,14-15,26-29H2,(H,45,49).
What are the key properties of [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate?
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate has a molecular weight of 699.25 g/mol, XLogP of 8.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate is sourced from PubChem (CID 170161933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).