tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C19H29NO4 — CID 58357202

IUPACtert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCC(C)(C)OC(=O)C[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C19H29NO4/c1-18(2,3)24-17(21)11-15(16-13-22-19(4,5)23-16)20-12-14-9-7-6-8-10-14/h6-10,15-16,20H,11-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyVFYNQCSTPYTEDM-HOTGVXAUSA-N
MW335.44 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 58357202) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID58357202
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCC(C)(C)OC(=O)C[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C19H29NO4/c1-18(2,3)24-17(21)11-15(16-13-22-19(4,5)23-16)20-12-14-9-7-6-8-10-14/h6-10,15-16,20H,11-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyVFYNQCSTPYTEDM-HOTGVXAUSA-N
XLogP3.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 58357202) is tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CC(C)(C)OC(=O)C[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is VFYNQCSTPYTEDM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H29NO4/c1-18(2,3)24-17(21)11-15(16-13-22-19(4,5)23-16)20-12-14-9-7-6-8-10-14/h6-10,15-16,20H,11-13H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 335.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(benzylamino)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 58357202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).