tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate

C31H36F3N3O7 — CID 143621996

IUPACtert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
SMILESC#C[C@@]1(C(=O)NNC(=O)c2ccc(OCCCOCc3ccccc3)c(C(F)(F)F)c2)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36F3N3O7/c1-7-30(20-43-29(5,6)37(30)27(40)44-28(2,3)4)26(39)36-35-25(38)22-14-15-24(23(18-22)31(32,33)34)42-17-11-16-41-19-21-12-9-8-10-13-21/h1,8-10,12-15,18H,11,16-17,19-20H2,2-6H3,(H,35,38)(H,36,39)/t30-/m0/s1
InChIKeyDGDZYKYKYYZXCL-PMERELPUSA-N
MW619.64 g/mol
LogP4.83
Rot. Bonds9

About tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 143621996) has the molecular formula C31H36F3N3O7 and a molecular weight of 619.64 g/mol. Its IUPAC name is tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
PubChem CID143621996
Molecular FormulaC31H36F3N3O7
Molecular Weight619.64 g/mol
Exact Mass619.25
IUPAC Nametert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
SMILESC#C[C@@]1(C(=O)NNC(=O)c2ccc(OCCCOCc3ccccc3)c(C(F)(F)F)c2)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36F3N3O7/c1-7-30(20-43-29(5,6)37(30)27(40)44-28(2,3)4)26(39)36-35-25(38)22-14-15-24(23(18-22)31(32,33)34)42-17-11-16-41-19-21-12-9-8-10-13-21/h1,8-10,12-15,18H,11,16-17,19-20H2,2-6H3,(H,35,38)(H,36,39)/t30-/m0/s1
InChIKeyDGDZYKYKYYZXCL-PMERELPUSA-N
XLogP4.83
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 72529202
tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 59384294
tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 143621903
tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate
CID 89160344
tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 70948153
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 59384398
tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 70928403
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 59384428
4-[[2-[4-[(4-methoxyphenyl)methoxy]-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 154276650
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate
CID 175611831
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate (CID 143621996) is tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate is C#C[C@@]1(C(=O)NNC(=O)c2ccc(OCCCOCc3ccccc3)c(C(F)(F)F)c2)COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is DGDZYKYKYYZXCL-PMERELPUSA-N. The full InChI is InChI=1S/C31H36F3N3O7/c1-7-30(20-43-29(5,6)37(30)27(40)44-28(2,3)4)26(39)36-35-25(38)22-14-15-24(23(18-22)31(32,33)34)42-17-11-16-41-19-21-12-9-8-10-13-21/h1,8-10,12-15,18H,11,16-17,19-20H2,2-6H3,(H,35,38)(H,36,39)/t30-/m0/s1.
What are the key properties of tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 619.64 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 143621996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).