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

C16H27NO6 — CID 58356984

IUPACtert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H27NO6/c1-7-8-20-14(19)17-11(9-13(18)23-15(2,3)4)12-10-21-16(5,6)22-12/h7,11-12H,1,8-10H2,2-6H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyWXBZFFYINVVIQX-RYUDHWBXSA-N
MW329.39 g/mol
LogP2.15
Rot. Bonds6

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

tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 58356984) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID58356984
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H27NO6/c1-7-8-20-14(19)17-11(9-13(18)23-15(2,3)4)12-10-21-16(5,6)22-12/h7,11-12H,1,8-10H2,2-6H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyWXBZFFYINVVIQX-RYUDHWBXSA-N
XLogP2.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate (CID 58356984) is tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is WXBZFFYINVVIQX-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H27NO6/c1-7-8-20-14(19)17-11(9-13(18)23-15(2,3)4)12-10-21-16(5,6)22-12/h7,11-12H,1,8-10H2,2-6H3,(H,17,19)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate?
tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 329.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 58356984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).