2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid

C30H30N2O6 — CID 131676775

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC1CCCN1C(=O)OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30N2O6/c33-28(34)18-31(17-22-11-8-16-32(22)30(36)37-19-21-9-2-1-3-10-21)29(35)38-20-27-25-14-6-4-12-23(25)24-13-5-7-15-26(24)27/h1-7,9-10,12-15,22,27H,8,11,16-20H2,(H,33,34)
InChIKeyIJKPBMCFDYAAFJ-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.12
Rot. Bonds8

About 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid

2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid (PubChem CID 131676775) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid
PubChem CID131676775
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC1CCCN1C(=O)OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30N2O6/c33-28(34)18-31(17-22-11-8-16-32(22)30(36)37-19-21-9-2-1-3-10-21)29(35)38-20-27-25-14-6-4-12-23(25)24-13-5-7-15-26(24)27/h1-7,9-10,12-15,22,27H,8,11,16-20H2,(H,33,34)
InChIKeyIJKPBMCFDYAAFJ-UHFFFAOYSA-N
XLogP5.12
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
CID 96552254
4-[9H-fluoren-9-ylmethoxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]amino]butanoic acid
CID 165494291
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)piperidine-1-carboxylate
CID 7023267
9H-fluoren-9-ylmethyl (2R)-2-(aminomethyl)piperidine-1-carboxylate
CID 7145106
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid
CID 170883267
2-[9H-fluoren-9-ylmethoxycarbonyl(2-phenylmethoxyethyl)amino]acetic acid
CID 101481949
9H-fluoren-9-ylmethyl 2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 63310302
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96552351

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid (CID 131676775) is 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid is O=C(O)CN(CC1CCCN1C(=O)OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid?
The InChIKey is IJKPBMCFDYAAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c33-28(34)18-31(17-22-11-8-16-32(22)30(36)37-19-21-9-2-1-3-10-21)29(35)38-20-27-25-14-6-4-12-23(25)24-13-5-7-15-26(24)27/h1-7,9-10,12-15,22,27H,8,11,16-20H2,(H,33,34).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid has a molecular weight of 514.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 131676775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).