tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate

C30H43NO7 — CID 70025163

IUPACtert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
SMILESCOC(=O)CCc1ccc(OCCC(NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H43NO7/c1-29(2,3)38-27(33)25(11-12-36-24-8-5-20(6-9-24)7-10-26(32)35-4)31-28(34)37-19-30-16-21-13-22(17-30)15-23(14-21)18-30/h5-6,8-9,21-23,25H,7,10-19H2,1-4H3,(H,31,34)
InChIKeyFUEJKZNFDCWMBI-UHFFFAOYSA-N
MW529.67 g/mol
LogP5.21
Rot. Bonds11

About tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate

tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate (PubChem CID 70025163) has the molecular formula C30H43NO7 and a molecular weight of 529.67 g/mol. Its IUPAC name is tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
PubChem CID70025163
Molecular FormulaC30H43NO7
Molecular Weight529.67 g/mol
Exact Mass529.30
IUPAC Nametert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
SMILESCOC(=O)CCc1ccc(OCCC(NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H43NO7/c1-29(2,3)38-27(33)25(11-12-36-24-8-5-20(6-9-24)7-10-26(32)35-4)31-28(34)37-19-30-16-21-13-22(17-30)15-23(14-21)18-30/h5-6,8-9,21-23,25H,7,10-19H2,1-4H3,(H,31,34)
InChIKeyFUEJKZNFDCWMBI-UHFFFAOYSA-N
XLogP5.21
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.21
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

tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate
CID 131723246
tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate
CID 67633290
tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68828668
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 89156295
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
CID 70088992
tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22874945
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 90955617
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The IUPAC name of tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate (CID 70025163) is tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate.
What is the SMILES notation for tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The canonical SMILES for tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate is COC(=O)CCc1ccc(OCCC(NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The InChIKey is FUEJKZNFDCWMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO7/c1-29(2,3)38-27(33)25(11-12-36-24-8-5-20(6-9-24)7-10-26(32)35-4)31-28(34)37-19-30-16-21-13-22(17-30)15-23(14-21)18-30/h5-6,8-9,21-23,25H,7,10-19H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate has a molecular weight of 529.67 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate is sourced from PubChem (CID 70025163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).