9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate

C26H25BrN2O3 — CID 66827490

IUPAC9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Br
InChIInChI=1S/C26H25BrN2O3/c1-16-14-17(12-13-23(16)27)28-24(30)26(2,3)29-25(31)32-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22H,15H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyXPHZXMGZJCGMPH-UHFFFAOYSA-N
MW493.40 g/mol
LogP6.01
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 66827490) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID66827490
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC Name9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Br
InChIInChI=1S/C26H25BrN2O3/c1-16-14-17(12-13-23(16)27)28-24(30)26(2,3)29-25(31)32-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22H,15H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyXPHZXMGZJCGMPH-UHFFFAOYSA-N
XLogP6.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
N-(4-bromo-3-methylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62834851
2-amino-N-(4-bromo-3-methylphenyl)-2-phenylpropanamide
CID 62488915
N'-(4-bromo-3-methylphenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967197
9H-fluoren-9-ylmethyl N-[4-(tert-butylcarbamoyl)phenyl]carbamate
CID 90337303
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 101161019
5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 103714200
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate (CID 66827490) is 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate is Cc1cc(NC(=O)C(C)(C)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Br.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is XPHZXMGZJCGMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-16-14-17(12-13-23(16)27)28-24(30)26(2,3)29-25(31)32-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22H,15H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 493.40 g/mol, XLogP of 6.01, 5 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-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 66827490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).