N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide

C23H35N3O3 — CID 67196104

IUPACN-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1NC[C@@H]2OC(C)(C)O[C@@]21Cc1cccc(N2CCCC2)c1
InChIInChI=1S/C23H35N3O3/c1-4-8-21(27)25-15-19-23(20(16-24-19)28-22(2,3)29-23)14-17-9-7-10-18(13-17)26-11-5-6-12-26/h7,9-10,13,19-20,24H,4-6,8,11-12,14-16H2,1-3H3,(H,25,27)/t19-,20+,23-/m1/s1
InChIKeyHTDAOEOKZBOTJY-ZRCGQRJVSA-N
MW401.55 g/mol
LogP2.61
Rot. Bonds7

About N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide

N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide (PubChem CID 67196104) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide
PubChem CID67196104
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC NameN-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1NC[C@@H]2OC(C)(C)O[C@@]21Cc1cccc(N2CCCC2)c1
InChIInChI=1S/C23H35N3O3/c1-4-8-21(27)25-15-19-23(20(16-24-19)28-22(2,3)29-23)14-17-9-7-10-18(13-17)26-11-5-6-12-26/h7,9-10,13,19-20,24H,4-6,8,11-12,14-16H2,1-3H3,(H,25,27)/t19-,20+,23-/m1/s1
InChIKeyHTDAOEOKZBOTJY-ZRCGQRJVSA-N
XLogP2.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide?
The IUPAC name of N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide (CID 67196104) is N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide.
What is the SMILES notation for N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide?
The canonical SMILES for N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide is CCCC(=O)NC[C@H]1NC[C@@H]2OC(C)(C)O[C@@]21Cc1cccc(N2CCCC2)c1.
What is the InChIKey of N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide?
The InChIKey is HTDAOEOKZBOTJY-ZRCGQRJVSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-4-8-21(27)25-15-19-23(20(16-24-19)28-22(2,3)29-23)14-17-9-7-10-18(13-17)26-11-5-6-12-26/h7,9-10,13,19-20,24H,4-6,8,11-12,14-16H2,1-3H3,(H,25,27)/t19-,20+,23-/m1/s1.
What are the key properties of N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide?
N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide has a molecular weight of 401.55 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide is sourced from PubChem (CID 67196104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).