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

C27H26N4O3 — CID 74318420

IUPAC9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)n1nnc2ccccc21
InChIInChI=1S/C27H26N4O3/c1-17(2)15-24(26(32)31-25-14-8-7-13-23(25)29-30-31)28-27(33)34-16-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-14,17,22,24H,15-16H2,1-2H3,(H,28,33)
InChIKeyZWFTXRDNFPCOSI-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.02
Rot. Bonds6

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

9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 74318420) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID74318420
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)n1nnc2ccccc21
InChIInChI=1S/C27H26N4O3/c1-17(2)15-24(26(32)31-25-14-8-7-13-23(25)29-30-31)28-27(33)34-16-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-14,17,22,24H,15-16H2,1-2H3,(H,28,33)
InChIKeyZWFTXRDNFPCOSI-UHFFFAOYSA-N
XLogP5.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 25260018
9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate
CID 39846471
9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 118521132
9H-fluoren-9-ylmethyl benzotriazole-1-carboxylate
CID 39846786
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192014
1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-hydroxypyrrolidine-3-carboxylic acid
CID 165453997
3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165479487
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
CID 10743747
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate (CID 74318420) is 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)n1nnc2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZWFTXRDNFPCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17(2)15-24(26(32)31-25-14-8-7-13-23(25)29-30-31)28-27(33)34-16-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-14,17,22,24H,15-16H2,1-2H3,(H,28,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 74318420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).