1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate

C31H32N2O5 — CID 164677646

IUPAC1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate
SMILESCC(=O)CCC1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H32N2O5/c1-22(34)15-16-24-19-32(17-18-33(24)31(36)37-20-23-9-3-2-4-10-23)30(35)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h2-14,24,29H,15-21H2,1H3
InChIKeyMKZRXQHUVNCGOO-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.63
Rot. Bonds7

About 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate (PubChem CID 164677646) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate
PubChem CID164677646
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate
SMILESCC(=O)CCC1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H32N2O5/c1-22(34)15-16-24-19-32(17-18-33(24)31(36)37-20-23-9-3-2-4-10-23)30(35)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h2-14,24,29H,15-21H2,1H3
InChIKeyMKZRXQHUVNCGOO-UHFFFAOYSA-N
XLogP5.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1s,3s)-3-({1-[(tert-butoxy)carbonyl]piperidin-3-yl}({[(9H-fluoren-9-yl)methoxy]carbonyl})amino)cyclobutane-1-carboxylic acid
CID 132344275
Propiolic acid, 3-[(fluorenylmethoxy)carbonylamino]-3-
CID 601342
o-Acetyl-N-cbz-16-oxo-dihydro-solasodine
CID 604692
4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 164672800
benzyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 176431805
benzyl N-[(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)-5-oxopentyl]carbamate
CID 176433225
[(3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-3-yl]-trimethylazanium;2,2,2-trifluoroacetate
CID 16105677
rac-(9H-fluoren-9-yl)methyl (3R,5S)-3-{[(benzyloxy)carbonyl]amino}-5-fluoropiperidine-1-carboxylate
CID 165927711
benzyl N-[1-[[(1S,2S)-4-benzoyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 9806845
methyl N-cyclohexyl-N-[(3S,4S)-3-[[4-[ethyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate
CID 9829655
benzyl N-[1-[[(1S,2S)-4-benzyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 9892567
2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[phenylmethoxycarbonyl(prop-2-enyl)amino]piperidin-1-yl]methyl]cyclopentyl]acetic acid
CID 9959793

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate (CID 164677646) is 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate is CC(=O)CCC1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate?
The InChIKey is MKZRXQHUVNCGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-22(34)15-16-24-19-32(17-18-33(24)31(36)37-20-23-9-3-2-4-10-23)30(35)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h2-14,24,29H,15-21H2,1H3.
What are the key properties of 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate has a molecular weight of 512.61 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-(9H-fluoren-9-ylmethyl) 2-(3-oxobutyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 164677646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).