methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate

C23H31NO6 — CID 66899367

IUPACmethyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC(Oc2ccc(C[C@H]3COC(C)(C)O3)cc2)=CC1=O
InChIInChI=1S/C23H31NO6/c1-15(2)10-20(22(26)27-5)24-13-18(12-21(24)25)29-17-8-6-16(7-9-17)11-19-14-28-23(3,4)30-19/h6-9,12,15,19-20H,10-11,13-14H2,1-5H3/t19-,20-/m0/s1
InChIKeyQQKLJHWVDBTCCL-PMACEKPBSA-N
MW417.50 g/mol
LogP3.07
Rot. Bonds8

About methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate

methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate (PubChem CID 66899367) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
PubChem CID66899367
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namemethyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC(Oc2ccc(C[C@H]3COC(C)(C)O3)cc2)=CC1=O
InChIInChI=1S/C23H31NO6/c1-15(2)10-20(22(26)27-5)24-13-18(12-21(24)25)29-17-8-6-16(7-9-17)11-19-14-28-23(3,4)30-19/h6-9,12,15,19-20H,10-11,13-14H2,1-5H3/t19-,20-/m0/s1
InChIKeyQQKLJHWVDBTCCL-PMACEKPBSA-N
XLogP3.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate (CID 66899367) is methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1CC(Oc2ccc(C[C@H]3COC(C)(C)O3)cc2)=CC1=O.
What is the InChIKey of methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate?
The InChIKey is QQKLJHWVDBTCCL-PMACEKPBSA-N. The full InChI is InChI=1S/C23H31NO6/c1-15(2)10-20(22(26)27-5)24-13-18(12-21(24)25)29-17-8-6-16(7-9-17)11-19-14-28-23(3,4)30-19/h6-9,12,15,19-20H,10-11,13-14H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate?
methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate has a molecular weight of 417.50 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate is sourced from PubChem (CID 66899367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).