methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

C18H25NO7 — CID 11176063

IUPACmethyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CON(Cc1ccccc1)[C@H](C(=O)OC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H25NO7/c1-18(2)24-11-14(26-18)16(17(21)23-4)19(25-12-15(20)22-3)10-13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16+/m1/s1
InChIKeyJGMJLEKCUWJDPN-ZBFHGGJFSA-N
MW367.40 g/mol
LogP1.29
Rot. Bonds8

About methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (PubChem CID 11176063) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
PubChem CID11176063
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Namemethyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CON(Cc1ccccc1)[C@H](C(=O)OC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H25NO7/c1-18(2)24-11-14(26-18)16(17(21)23-4)19(25-12-15(20)22-3)10-13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16+/m1/s1
InChIKeyJGMJLEKCUWJDPN-ZBFHGGJFSA-N
XLogP1.29
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (CID 11176063) is methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is COC(=O)CON(Cc1ccccc1)[C@H](C(=O)OC)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is JGMJLEKCUWJDPN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25NO7/c1-18(2)24-11-14(26-18)16(17(21)23-4)19(25-12-15(20)22-3)10-13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 367.40 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 11176063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).