tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate

C41H61NO4 — CID 11399449

IUPACtert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C41H61NO4/c1-40(2,3)46-38(43)41(30-24-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-31-41)42-39(44)45-32-37-35-28-22-20-26-33(35)34-27-21-23-29-36(34)37/h20-23,26-29,37H,4-19,24-25,30-32H2,1-3H3,(H,42,44)
InChIKeyFENIQQROURTIBX-UHFFFAOYSA-N
MW631.94 g/mol
LogP11.42
Rot. Bonds4

About tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate

tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate (PubChem CID 11399449) has the molecular formula C41H61NO4 and a molecular weight of 631.94 g/mol. Its IUPAC name is tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
PubChem CID11399449
Molecular FormulaC41H61NO4
Molecular Weight631.94 g/mol
Exact Mass631.46
IUPAC Nametert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C41H61NO4/c1-40(2,3)46-38(43)41(30-24-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-31-41)42-39(44)45-32-37-35-28-22-20-26-33(35)34-27-21-23-29-36(34)37/h20-23,26-29,37H,4-19,24-25,30-32H2,1-3H3,(H,42,44)
InChIKeyFENIQQROURTIBX-UHFFFAOYSA-N
XLogP11.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.94
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate with MolForge

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Related Compounds

methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
9H-fluoren-9-ylmethyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate
CID 87708365
methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylate
CID 11718644
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 21350526
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 172915787
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237
[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclooctyl] formate
CID 135186585
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate
CID 91060459
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)spiro[2.4]heptane-2-carboxylate
CID 129451733
(2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 102385880
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxycyclopentane-1-carboxylic acid
CID 22662155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate?
The IUPAC name of tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate (CID 11399449) is tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate is CC(C)(C)OC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCCCCCCCCCCCCCCCCC1.
What is the InChIKey of tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate?
The InChIKey is FENIQQROURTIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61NO4/c1-40(2,3)46-38(43)41(30-24-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-31-41)42-39(44)45-32-37-35-28-22-20-26-33(35)34-27-21-23-29-36(34)37/h20-23,26-29,37H,4-19,24-25,30-32H2,1-3H3,(H,42,44).
What are the key properties of tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate?
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate has a molecular weight of 631.94 g/mol, XLogP of 11.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate is sourced from PubChem (CID 11399449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).