tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate

C34H37N3O4 — CID 170461896

IUPACtert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1
InChIInChI=1S/C34H37N3O4/c1-34(2,3)41-33(39)37-22-20-36(21-23-37)26-17-15-25(16-18-26)10-8-9-19-35-32(38)40-24-31-29-13-6-4-11-27(29)28-12-5-7-14-30(28)31/h4-7,11-18,31H,9,19-24H2,1-3H3,(H,35,38)
InChIKeyLMUGWYFNGDCEDY-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate (PubChem CID 170461896) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate
PubChem CID170461896
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC Nametert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1
InChIInChI=1S/C34H37N3O4/c1-34(2,3)41-33(39)37-22-20-36(21-23-37)26-17-15-25(16-18-26)10-8-9-19-35-32(38)40-24-31-29-13-6-4-11-27(29)28-12-5-7-14-30(28)31/h4-7,11-18,31H,9,19-24H2,1-3H3,(H,35,38)
InChIKeyLMUGWYFNGDCEDY-UHFFFAOYSA-N
XLogP6.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
CID 170461542
9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170461156
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate
CID 170461728
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate
CID 170460862
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
CID 170460911
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
CID 170461667
9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate (CID 170461896) is tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate?
The InChIKey is LMUGWYFNGDCEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-34(2,3)41-33(39)37-22-20-36(21-23-37)26-17-15-25(16-18-26)10-8-9-19-35-32(38)40-24-31-29-13-6-4-11-27(29)28-12-5-7-14-30(28)31/h4-7,11-18,31H,9,19-24H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170461896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).