1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate

C35H38N2O8 — CID 16663740

IUPAC1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C35H38N2O8/c1-35(2,3)45-33(40)36-29(31(38)42-20-23-12-5-4-6-13-23)22-43-32(39)30-18-11-19-37(30)34(41)44-21-28-26-16-9-7-14-24(26)25-15-8-10-17-27(25)28/h4-10,12-17,28-30H,11,18-22H2,1-3H3,(H,36,40)/t29-,30-/m0/s1
InChIKeyFYSHFWUGUCWZPE-KYJUHHDHSA-N
MW614.70 g/mol
LogP5.58
Rot. Bonds9

About 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 16663740) has the molecular formula C35H38N2O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID16663740
Molecular FormulaC35H38N2O8
Molecular Weight614.70 g/mol
Exact Mass614.26
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C35H38N2O8/c1-35(2,3)45-33(40)36-29(31(38)42-20-23-12-5-4-6-13-23)22-43-32(39)30-18-11-19-37(30)34(41)44-21-28-26-16-9-7-14-24(26)25-15-8-10-17-27(25)28/h4-10,12-17,28-30H,11,18-22H2,1-3H3,(H,36,40)/t29-,30-/m0/s1
InChIKeyFYSHFWUGUCWZPE-KYJUHHDHSA-N
XLogP5.58
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 16663740) is 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is FYSHFWUGUCWZPE-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H38N2O8/c1-35(2,3)45-33(40)36-29(31(38)42-20-23-12-5-4-6-13-23)22-43-32(39)30-18-11-19-37(30)34(41)44-21-28-26-16-9-7-14-24(26)25-15-8-10-17-27(25)28/h4-10,12-17,28-30H,11,18-22H2,1-3H3,(H,36,40)/t29-,30-/m0/s1.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 614.70 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 16663740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).