tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate

C25H38N2O5 — CID 10895582

IUPACtert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
SMILESCOC[C@@H]1CCCN1/N=C1\COC(C)(C)O[C@H]1[C@H](CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H38N2O5/c1-24(2,3)31-22(28)15-20(18-11-8-7-9-12-18)23-21(17-30-25(4,5)32-23)26-27-14-10-13-19(27)16-29-6/h7-9,11-12,19-20,23H,10,13-17H2,1-6H3/b26-21+/t19-,20+,23-/m0/s1
InChIKeyQGTIQUMKDNBPBX-VYCJPTJFSA-N
MW446.59 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate

tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate (PubChem CID 10895582) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
PubChem CID10895582
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Nametert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
SMILESCOC[C@@H]1CCCN1/N=C1\COC(C)(C)O[C@H]1[C@H](CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H38N2O5/c1-24(2,3)31-22(28)15-20(18-11-8-7-9-12-18)23-21(17-30-25(4,5)32-23)26-27-14-10-13-19(27)16-29-6/h7-9,11-12,19-20,23H,10,13-17H2,1-6H3/b26-21+/t19-,20+,23-/m0/s1
InChIKeyQGTIQUMKDNBPBX-VYCJPTJFSA-N
XLogP4.12
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate?
The IUPAC name of tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate (CID 10895582) is tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate is COC[C@@H]1CCCN1/N=C1\COC(C)(C)O[C@H]1[C@H](CC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate?
The InChIKey is QGTIQUMKDNBPBX-VYCJPTJFSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-24(2,3)31-22(28)15-20(18-11-8-7-9-12-18)23-21(17-30-25(4,5)32-23)26-27-14-10-13-19(27)16-29-6/h7-9,11-12,19-20,23H,10,13-17H2,1-6H3/b26-21+/t19-,20+,23-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate?
tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate has a molecular weight of 446.59 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 10895582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).