ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C29H44FNO7 — CID 70673609

IUPACditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)NC(CC(Cc1ccc(OC2CC([18F])C2)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H44FNO7/c1-27(2,3)36-24(32)19(14-18-10-12-21(13-11-18)35-22-16-20(30)17-22)15-23(25(33)37-28(4,5)6)31-26(34)38-29(7,8)9/h10-13,19-20,22-23H,14-17H2,1-9H3,(H,31,34)/i30-1
InChIKeyQVIVVNRGEBWYHF-IZYGCTIASA-N
MW536.67 g/mol
LogP5.69
Rot. Bonds9

About ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 70673609) has the molecular formula C29H44FNO7 and a molecular weight of 536.67 g/mol. Its IUPAC name is ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID70673609
Molecular FormulaC29H44FNO7
Molecular Weight536.67 g/mol
Exact Mass536.31
IUPAC Nameditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)NC(CC(Cc1ccc(OC2CC([18F])C2)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H44FNO7/c1-27(2,3)36-24(32)19(14-18-10-12-21(13-11-18)35-22-16-20(30)17-22)15-23(25(33)37-28(4,5)6)31-26(34)38-29(7,8)9/h10-13,19-20,22-23H,14-17H2,1-9H3,(H,31,34)/i30-1
InChIKeyQVIVVNRGEBWYHF-IZYGCTIASA-N
XLogP5.69
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate
CID 131734509
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-phenylmethoxycyclobutyl)oxyphenyl]propanoic acid
CID 123357266
ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120263
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
CID 70941230
[(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate
CID 54490151
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
3-[4-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71225022

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 70673609) is ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)NC(CC(Cc1ccc(OC2CC([18F])C2)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is QVIVVNRGEBWYHF-IZYGCTIASA-N. The full InChI is InChI=1S/C29H44FNO7/c1-27(2,3)36-24(32)19(14-18-10-12-21(13-11-18)35-22-16-20(30)17-22)15-23(25(33)37-28(4,5)6)31-26(34)38-29(7,8)9/h10-13,19-20,22-23H,14-17H2,1-9H3,(H,31,34)/i30-1.
What are the key properties of ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 536.67 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 70673609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).