4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate

C29H36N4O5 — CID 71028225

IUPAC4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate
SMILES[H]/N=C/[C@H](CC)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H36N4O5/c1-5-19(16-30)31-26(34)25-17-32(27(35)38-29(2,3)4)14-15-33(25)28(36)37-18-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24/h6-13,16,19,24-25,30H,5,14-15,17-18H2,1-4H3,(H,31,34)/b30-16+/t19-,25?/m0/s1
InChIKeyNRZDZSFGDCHMKW-GBHVUERWSA-N
MW520.63 g/mol
LogP4.40
Rot. Bonds6

About 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate (PubChem CID 71028225) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate
PubChem CID71028225
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate
SMILES[H]/N=C/[C@H](CC)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H36N4O5/c1-5-19(16-30)31-26(34)25-17-32(27(35)38-29(2,3)4)14-15-33(25)28(36)37-18-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24/h6-13,16,19,24-25,30H,5,14-15,17-18H2,1-4H3,(H,31,34)/b30-16+/t19-,25?/m0/s1
InChIKeyNRZDZSFGDCHMKW-GBHVUERWSA-N
XLogP4.40
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 71028223
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
1,4-bis(9H-fluoren-9-ylmethoxycarbonyl)piperazine-2-carboxylate
CID 170993544
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 91165438
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 24729673
(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175871850
tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 155892700

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate (CID 71028225) is 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate is [H]/N=C/[C@H](CC)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate?
The InChIKey is NRZDZSFGDCHMKW-GBHVUERWSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-5-19(16-30)31-26(34)25-17-32(27(35)38-29(2,3)4)14-15-33(25)28(36)37-18-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24/h6-13,16,19,24-25,30H,5,14-15,17-18H2,1-4H3,(H,31,34)/b30-16+/t19-,25?/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 71028225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).