tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate

C31H40N2O6 — CID 23863215

IUPACtert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C31H40N2O6/c1-30(2,3)39-26(35)17-18-31(29(36)33-19-8-5-9-20-33)27(23-11-6-4-7-12-23)38-28(32-31)24-13-15-25(16-14-24)37-22-10-21-34/h4,6-7,11-16,27,34H,5,8-10,17-22H2,1-3H3/t27-,31-/m0/s1
InChIKeyQDGYMWPBIKSABL-DHIFEGFHSA-N
MW536.67 g/mol
LogP4.84
Rot. Bonds10

About tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23863215) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
PubChem CID23863215
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Nametert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C31H40N2O6/c1-30(2,3)39-26(35)17-18-31(29(36)33-19-8-5-9-20-33)27(23-11-6-4-7-12-23)38-28(32-31)24-13-15-25(16-14-24)37-22-10-21-34/h4,6-7,11-16,27,34H,5,8-10,17-22H2,1-3H3/t27-,31-/m0/s1
InChIKeyQDGYMWPBIKSABL-DHIFEGFHSA-N
XLogP4.84
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23749265
[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23919638
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23778373
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23777191
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23836038
[(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 23778400
tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate
CID 23864016
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777532
tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23806624
tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777339
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23807002
tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23920258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23863215) is tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate?
The InChIKey is QDGYMWPBIKSABL-DHIFEGFHSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-30(2,3)39-26(35)17-18-31(29(36)33-19-8-5-9-20-33)27(23-11-6-4-7-12-23)38-28(32-31)24-13-15-25(16-14-24)37-22-10-21-34/h4,6-7,11-16,27,34H,5,8-10,17-22H2,1-3H3/t27-,31-/m0/s1.
What are the key properties of tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate?
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 536.67 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23863215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).