tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate

C30H33NO4 — CID 58417159

IUPACtert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H33NO4/c1-19(2)27(20-14-16-21(17-15-20)28(32)35-30(3,4)5)31-29(33)34-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-17,19,26-27H,18H2,1-5H3,(H,31,33)/t27-/m0/s1
InChIKeyMDAMKNWEWJPAAE-MHZLTWQESA-N
MW471.60 g/mol
LogP6.88
Rot. Bonds6

About tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate

tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate (PubChem CID 58417159) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate
PubChem CID58417159
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Nametert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H33NO4/c1-19(2)27(20-14-16-21(17-15-20)28(32)35-30(3,4)5)31-29(33)34-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-17,19,26-27H,18H2,1-5H3,(H,31,33)/t27-/m0/s1
InChIKeyMDAMKNWEWJPAAE-MHZLTWQESA-N
XLogP6.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate?
The IUPAC name of tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate (CID 58417159) is tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate?
The canonical SMILES for tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate?
The InChIKey is MDAMKNWEWJPAAE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33NO4/c1-19(2)27(20-14-16-21(17-15-20)28(32)35-30(3,4)5)31-29(33)34-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-17,19,26-27H,18H2,1-5H3,(H,31,33)/t27-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate?
tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate has a molecular weight of 471.60 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate is sourced from PubChem (CID 58417159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).