methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

C24H29F2N3O6 — CID 118934864

IUPACmethyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)CC1
InChIInChI=1S/C24H29F2N3O6/c1-13(27)20-19(22(30)29-9-7-15(8-10-29)23(31)32-2)28-21(35-20)16-5-6-17(34-24(25)26)18(11-16)33-12-14-3-4-14/h5-6,11,13-15,24H,3-4,7-10,12,27H2,1-2H3/t13-/m0/s1
InChIKeySEFVEOHPXNAXCG-ZDUSSCGKSA-N
MW493.51 g/mol
LogP3.78
Rot. Bonds9

About methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 118934864) has the molecular formula C24H29F2N3O6 and a molecular weight of 493.51 g/mol. Its IUPAC name is methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID118934864
Molecular FormulaC24H29F2N3O6
Molecular Weight493.51 g/mol
Exact Mass493.20
IUPAC Namemethyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)CC1
InChIInChI=1S/C24H29F2N3O6/c1-13(27)20-19(22(30)29-9-7-15(8-10-29)23(31)32-2)28-21(35-20)16-5-6-17(34-24(25)26)18(11-16)33-12-14-3-4-14/h5-6,11,13-15,24H,3-4,7-10,12,27H2,1-2H3/t13-/m0/s1
InChIKeySEFVEOHPXNAXCG-ZDUSSCGKSA-N
XLogP3.78
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (CID 118934864) is methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)CC1.
What is the InChIKey of methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is SEFVEOHPXNAXCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H29F2N3O6/c1-13(27)20-19(22(30)29-9-7-15(8-10-29)23(31)32-2)28-21(35-20)16-5-6-17(34-24(25)26)18(11-16)33-12-14-3-4-14/h5-6,11,13-15,24H,3-4,7-10,12,27H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 118934864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).