tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate

C17H29NO7 — CID 10044010

IUPACtert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
SMILESCCOC(C)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H29NO7/c1-8-21-10(2)23-13-12(11-9-22-17(6,7)24-11)18(14(13)19)15(20)25-16(3,4)5/h10-13H,8-9H2,1-7H3/t10?,11-,12+,13-/m1/s1
InChIKeyKHDQZIQYALKIPF-PSEXLTFBSA-N
MW359.42 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate

tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate (PubChem CID 10044010) has the molecular formula C17H29NO7 and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
PubChem CID10044010
Molecular FormulaC17H29NO7
Molecular Weight359.42 g/mol
Exact Mass359.19
IUPAC Nametert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
SMILESCCOC(C)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H29NO7/c1-8-21-10(2)23-13-12(11-9-22-17(6,7)24-11)18(14(13)19)15(20)25-16(3,4)5/h10-13H,8-9H2,1-7H3/t10?,11-,12+,13-/m1/s1
InChIKeyKHDQZIQYALKIPF-PSEXLTFBSA-N
XLogP2.05
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate (CID 10044010) is tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate is CCOC(C)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate?
The InChIKey is KHDQZIQYALKIPF-PSEXLTFBSA-N. The full InChI is InChI=1S/C17H29NO7/c1-8-21-10(2)23-13-12(11-9-22-17(6,7)24-11)18(14(13)19)15(20)25-16(3,4)5/h10-13H,8-9H2,1-7H3/t10?,11-,12+,13-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate?
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 10044010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).