tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate

C22H29NO7 — CID 18604780

IUPACtert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO7/c1-7-12-28-21(26)29-14(2)17-18(20(25)30-22(3,4)5)23(19(17)24)13-15-8-10-16(27-6)11-9-15/h7-11,14,17-18H,1,12-13H2,2-6H3/t14-,17-,18+/m1/s1
InChIKeyKJXXDNJYJWNDIF-OLMNPRSZSA-N
MW419.47 g/mol
LogP3.09
Rot. Bonds8

About tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate

tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate (PubChem CID 18604780) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate
PubChem CID18604780
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Nametert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO7/c1-7-12-28-21(26)29-14(2)17-18(20(25)30-22(3,4)5)23(19(17)24)13-15-8-10-16(27-6)11-9-15/h7-11,14,17-18H,1,12-13H2,2-6H3/t14-,17-,18+/m1/s1
InChIKeyKJXXDNJYJWNDIF-OLMNPRSZSA-N
XLogP3.09
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate (CID 18604780) is tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate?
The InChIKey is KJXXDNJYJWNDIF-OLMNPRSZSA-N. The full InChI is InChI=1S/C22H29NO7/c1-7-12-28-21(26)29-14(2)17-18(20(25)30-22(3,4)5)23(19(17)24)13-15-8-10-16(27-6)11-9-15/h7-11,14,17-18H,1,12-13H2,2-6H3/t14-,17-,18+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate?
tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate is sourced from PubChem (CID 18604780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).