1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid

C26H30N2O6 — CID 165469394

IUPAC1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H30N2O6/c1-25(2,3)34-23(31)27-16-13-26(14-16,22(29)30)28(4)24(32)33-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,16,21H,13-15H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyIRTJPAYNBDPNCA-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.38
Rot. Bonds5

About 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid

1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (PubChem CID 165469394) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
PubChem CID165469394
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H30N2O6/c1-25(2,3)34-23(31)27-16-13-26(14-16,22(29)30)28(4)24(32)33-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,16,21H,13-15H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyIRTJPAYNBDPNCA-UHFFFAOYSA-N
XLogP4.38
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylcyclobutane-1-carboxylic acid
CID 103563622
9H-fluoren-9-ylmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 157383915
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
9H-fluoren-9-ylmethyl (5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]diazinane-1-carboxylate
CID 163203435
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid
CID 165466249
4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid
CID 165469785
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165469349
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226

Frequently Asked Questions

What is the IUPAC name of 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (CID 165469394) is 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is IRTJPAYNBDPNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-25(2,3)34-23(31)27-16-13-26(14-16,22(29)30)28(4)24(32)33-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,16,21H,13-15H2,1-4H3,(H,27,31)(H,29,30).
What are the key properties of 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 165469394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).