tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate

C22H31N5O5 — CID 96529474

IUPACtert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(-c2nnco2)cc1NC(=O)NC[C@@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N5O5/c1-13-8-9-15(18-26-24-12-30-18)10-16(13)25-19(28)23-11-17-14(2)31-22(6,7)27(17)20(29)32-21(3,4)5/h8-10,12,14,17H,11H2,1-7H3,(H2,23,25,28)/t14-,17+/m0/s1
InChIKeyUTTZZMSIMQBJJL-WMLDXEAASA-N
MW445.52 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 96529474) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID96529474
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nametert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(-c2nnco2)cc1NC(=O)NC[C@@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N5O5/c1-13-8-9-15(18-26-24-12-30-18)10-16(13)25-19(28)23-11-17-14(2)31-22(6,7)27(17)20(29)32-21(3,4)5/h8-10,12,14,17H,11H2,1-7H3,(H2,23,25,28)/t14-,17+/m0/s1
InChIKeyUTTZZMSIMQBJJL-WMLDXEAASA-N
XLogP3.93
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate (CID 96529474) is tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate is Cc1ccc(-c2nnco2)cc1NC(=O)NC[C@@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is UTTZZMSIMQBJJL-WMLDXEAASA-N. The full InChI is InChI=1S/C22H31N5O5/c1-13-8-9-15(18-26-24-12-30-18)10-16(13)25-19(28)23-11-17-14(2)31-22(6,7)27(17)20(29)32-21(3,4)5/h8-10,12,14,17H,11H2,1-7H3,(H2,23,25,28)/t14-,17+/m0/s1.
What are the key properties of tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 96529474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).