9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C27H27ClN2O4 — CID 68883306

IUPAC9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27ClN2O4/c1-27(2,3)34-25(31)29-30(16-18-12-14-19(28)15-13-18)26(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24H,16-17H2,1-3H3,(H,29,31)
InChIKeyITMDJFYOZWXRFQ-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.53
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 68883306) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID68883306
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27ClN2O4/c1-27(2,3)34-25(31)29-30(16-18-12-14-19(28)15-13-18)26(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24H,16-17H2,1-3H3,(H,29,31)
InChIKeyITMDJFYOZWXRFQ-UHFFFAOYSA-N
XLogP6.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-(4-formylphenyl)carbamate
CID 139466247
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
CID 139577018
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165479101
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 146517437
4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
CID 146596692
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 155135625

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 68883306) is 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is ITMDJFYOZWXRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-27(2,3)34-25(31)29-30(16-18-12-14-19(28)15-13-18)26(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24H,16-17H2,1-3H3,(H,29,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 478.98 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 68883306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).