(2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

C21H25N3O4 — CID 58882359

IUPAC(2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESCNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)CC1
InChIInChI=1S/C21H25N3O4/c1-12-11-28-19-16(23-8-5-13(9-23)21(22-2)6-7-21)4-3-14-17(19)24(12)10-15(18(14)25)20(26)27/h3-4,10,12-13,22H,5-9,11H2,1-2H3,(H,26,27)/t12-,13+/m0/s1
InChIKeyCCDTYVKRWCCVBJ-QWHCGFSZSA-N
MW383.45 g/mol
LogP2.23
Rot. Bonds4

About (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

(2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (PubChem CID 58882359) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
PubChem CID58882359
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESCNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)CC1
InChIInChI=1S/C21H25N3O4/c1-12-11-28-19-16(23-8-5-13(9-23)21(22-2)6-7-21)4-3-14-17(19)24(12)10-15(18(14)25)20(26)27/h3-4,10,12-13,22H,5-9,11H2,1-2H3,(H,26,27)/t12-,13+/m0/s1
InChIKeyCCDTYVKRWCCVBJ-QWHCGFSZSA-N
XLogP2.23
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (CID 58882359) is (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is CNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)CC1.
What is the InChIKey of (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The InChIKey is CCDTYVKRWCCVBJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12-11-28-19-16(23-8-5-13(9-23)21(22-2)6-7-21)4-3-14-17(19)24(12)10-15(18(14)25)20(26)27/h3-4,10,12-13,22H,5-9,11H2,1-2H3,(H,26,27)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
(2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is sourced from PubChem (CID 58882359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).