(3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid

C16H19NO6 — CID 20737793

IUPAC(3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)OCc3ccccc3)[C@@H]2C(=O)O)O1
InChIInChI=1S/C16H19NO6/c1-16(2)22-11-8-17(12(14(18)19)13(11)23-16)15(20)21-9-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,18,19)/t11-,12-,13-/m0/s1
InChIKeyJHYIVAVEWQOJFA-AVGNSLFASA-N
MW321.33 g/mol
LogP1.61
Rot. Bonds3

About (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid

(3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid (PubChem CID 20737793) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
PubChem CID20737793
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)OCc3ccccc3)[C@@H]2C(=O)O)O1
InChIInChI=1S/C16H19NO6/c1-16(2)22-11-8-17(12(14(18)19)13(11)23-16)15(20)21-9-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,18,19)/t11-,12-,13-/m0/s1
InChIKeyJHYIVAVEWQOJFA-AVGNSLFASA-N
XLogP1.61
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid (CID 20737793) is (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The canonical SMILES for (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid is CC1(C)O[C@H]2[C@H](CN(C(=O)OCc3ccccc3)[C@@H]2C(=O)O)O1.
What is the InChIKey of (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The InChIKey is JHYIVAVEWQOJFA-AVGNSLFASA-N. The full InChI is InChI=1S/C16H19NO6/c1-16(2)22-11-8-17(12(14(18)19)13(11)23-16)15(20)21-9-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,18,19)/t11-,12-,13-/m0/s1.
What are the key properties of (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
(3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2,2-dimethyl-5-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid is sourced from PubChem (CID 20737793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).