9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H30N2O4 — CID 67478206

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C28H30N2O4/c1-18(2)15-26(27(32)29-20-13-11-19(16-31)12-14-20)30-28(33)34-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,18,25-26,31H,15-17H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1
InChIKeyBZBSENCXHKGCCK-SANMLTNESA-N
MW458.56 g/mol
LogP5.07
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 67478206) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID67478206
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C28H30N2O4/c1-18(2)15-26(27(32)29-20-13-11-19(16-31)12-14-20)30-28(33)34-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,18,25-26,31H,15-17H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1
InChIKeyBZBSENCXHKGCCK-SANMLTNESA-N
XLogP5.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 67478206) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BZBSENCXHKGCCK-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N2O4/c1-18(2)15-26(27(32)29-20-13-11-19(16-31)12-14-20)30-28(33)34-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,18,25-26,31H,15-17H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 458.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 67478206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).