ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate

C17H23NO4 — CID 138966866

IUPACethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate
SMILESCCOC(=O)C1C([C@H]2COC(C)(C)O2)N1Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-4-20-16(19)15-14(13-11-21-17(2,3)22-13)18(15)10-12-8-6-5-7-9-12/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14?,15?,18?/m1/s1
InChIKeyRKGSDGOUCMECHP-OQDWRCPYSA-N
MW305.37 g/mol
LogP1.95
Rot. Bonds5

About ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate

ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate (PubChem CID 138966866) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate
PubChem CID138966866
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate
SMILESCCOC(=O)C1C([C@H]2COC(C)(C)O2)N1Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-4-20-16(19)15-14(13-11-21-17(2,3)22-13)18(15)10-12-8-6-5-7-9-12/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14?,15?,18?/m1/s1
InChIKeyRKGSDGOUCMECHP-OQDWRCPYSA-N
XLogP1.95
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
(3R,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-1,2-oxazolidin-5-one
CID 10935188
methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate
CID 11021722
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15476753
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 15476754
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-1,2-oxazolidin-5-one
CID 21594498
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate (CID 138966866) is ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate is CCOC(=O)C1C([C@H]2COC(C)(C)O2)N1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate?
The InChIKey is RKGSDGOUCMECHP-OQDWRCPYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-20-16(19)15-14(13-11-21-17(2,3)22-13)18(15)10-12-8-6-5-7-9-12/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14?,15?,18?/m1/s1.
What are the key properties of ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate?
ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate is sourced from PubChem (CID 138966866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).