tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C19H29NO5 — CID 134925041

IUPACtert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1
InChIInChI=1S/C19H29NO5/c1-18(2,3)25-17(21)11-15(16-13-23-19(4,5)24-16)20(22)12-14-9-7-6-8-10-14/h6-10,15-16,22H,11-13H2,1-5H3/t15?,16-/m1/s1
InChIKeyOTGBVGAUDGQEII-OEMAIJDKSA-N
MW351.44 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 134925041) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID134925041
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1
InChIInChI=1S/C19H29NO5/c1-18(2,3)25-17(21)11-15(16-13-23-19(4,5)24-16)20(22)12-14-9-7-6-8-10-14/h6-10,15-16,22H,11-13H2,1-5H3/t15?,16-/m1/s1
InChIKeyOTGBVGAUDGQEII-OEMAIJDKSA-N
XLogP3.13
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 134925041) is tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CC(C)(C)OC(=O)CC([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is OTGBVGAUDGQEII-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H29NO5/c1-18(2,3)25-17(21)11-15(16-13-23-19(4,5)24-16)20(22)12-14-9-7-6-8-10-14/h6-10,15-16,22H,11-13H2,1-5H3/t15?,16-/m1/s1.
What are the key properties of tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 351.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 134925041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).