(1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide

C21H29N3O4 — CID 92604135

IUPAC(1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](C(=O)NCC2CCOCC2)[C@@]1(C)C(=O)c1ccccc1N
InChIInChI=1S/C21H29N3O4/c1-21(18(25)14-6-4-5-7-15(14)22)16(17(21)20(27)24(2)3)19(26)23-12-13-8-10-28-11-9-13/h4-7,13,16-17H,8-12,22H2,1-3H3,(H,23,26)/t16-,17+,21+/m0/s1
InChIKeyIRKPXMXXTWUNJQ-CSODHUTKSA-N
MW387.48 g/mol
LogP1.33
Rot. Bonds6

About (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide

(1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide (PubChem CID 92604135) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide
PubChem CID92604135
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](C(=O)NCC2CCOCC2)[C@@]1(C)C(=O)c1ccccc1N
InChIInChI=1S/C21H29N3O4/c1-21(18(25)14-6-4-5-7-15(14)22)16(17(21)20(27)24(2)3)19(26)23-12-13-8-10-28-11-9-13/h4-7,13,16-17H,8-12,22H2,1-3H3,(H,23,26)/t16-,17+,21+/m0/s1
InChIKeyIRKPXMXXTWUNJQ-CSODHUTKSA-N
XLogP1.33
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide (CID 92604135) is (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide is CN(C)C(=O)[C@H]1[C@@H](C(=O)NCC2CCOCC2)[C@@]1(C)C(=O)c1ccccc1N.
What is the InChIKey of (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The InChIKey is IRKPXMXXTWUNJQ-CSODHUTKSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(18(25)14-6-4-5-7-15(14)22)16(17(21)20(27)24(2)3)19(26)23-12-13-8-10-28-11-9-13/h4-7,13,16-17H,8-12,22H2,1-3H3,(H,23,26)/t16-,17+,21+/m0/s1.
What are the key properties of (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
(1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 92604135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).