4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C22H30FNO6 — CID 21076758

IUPAC4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCCC1)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C22H30FNO6/c1-22(2,3)30-21(27)24-18(13-19(25)29-17-7-5-4-6-8-17)20(26)28-14-15-9-11-16(23)12-10-15/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyMMKZIKCTJRLFPT-SFHVURJKSA-N
MW423.48 g/mol
LogP4.03
Rot. Bonds7

About 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 21076758) has the molecular formula C22H30FNO6 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID21076758
Molecular FormulaC22H30FNO6
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCCC1)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C22H30FNO6/c1-22(2,3)30-21(27)24-18(13-19(25)29-17-7-5-4-6-8-17)20(26)28-14-15-9-11-16(23)12-10-15/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyMMKZIKCTJRLFPT-SFHVURJKSA-N
XLogP4.03
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 21076758) is 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCCC1)C(=O)OCc1ccc(F)cc1.
What is the InChIKey of 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is MMKZIKCTJRLFPT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30FNO6/c1-22(2,3)30-21(27)24-18(13-19(25)29-17-7-5-4-6-8-17)20(26)28-14-15-9-11-16(23)12-10-15/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 423.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-[(4-fluorophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 21076758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).