9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate

C36H54N2O3 — CID 102097431

IUPAC9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H54N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-37-35(39)29(2)38-36(40)41-28-34-32-25-20-18-23-30(32)31-24-19-21-26-33(31)34/h18-21,23-26,29,34H,3-17,22,27-28H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyTUQCMCKRHRXGHW-UHFFFAOYSA-N
MW562.84 g/mol
LogP9.29
Rot. Bonds21

About 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 102097431) has the molecular formula C36H54N2O3 and a molecular weight of 562.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
PubChem CID102097431
Molecular FormulaC36H54N2O3
Molecular Weight562.84 g/mol
Exact Mass562.41
IUPAC Name9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H54N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-37-35(39)29(2)38-36(40)41-28-34-32-25-20-18-23-30(32)31-24-19-21-26-33(31)34/h18-21,23-26,29,34H,3-17,22,27-28H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyTUQCMCKRHRXGHW-UHFFFAOYSA-N
XLogP9.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161160641
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-(1-aminohexyl)carbamate
CID 66869994
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate (CID 102097431) is 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is TUQCMCKRHRXGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-37-35(39)29(2)38-36(40)41-28-34-32-25-20-18-23-30(32)31-24-19-21-26-33(31)34/h18-21,23-26,29,34H,3-17,22,27-28H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 562.84 g/mol, XLogP of 9.29, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 102097431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).