N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

C21H28N2O3 — CID 110134049

IUPACN-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccc(N3CCCC3=O)cc2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H28N2O3/c1-14(24)22-18-13-20(26-19-6-3-2-5-17(18)19)15-8-10-16(11-9-15)23-12-4-7-21(23)25/h8-11,17-20H,2-7,12-13H2,1H3,(H,22,24)/t17-,18+,19+,20+/m0/s1
InChIKeyHZFNQLPYVJHENR-MTQWCTHYSA-N
MW356.47 g/mol
LogP3.34
Rot. Bonds3

About N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (PubChem CID 110134049) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
PubChem CID110134049
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccc(N3CCCC3=O)cc2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H28N2O3/c1-14(24)22-18-13-20(26-19-6-3-2-5-17(18)19)15-8-10-16(11-9-15)23-12-4-7-21(23)25/h8-11,17-20H,2-7,12-13H2,1H3,(H,22,24)/t17-,18+,19+,20+/m0/s1
InChIKeyHZFNQLPYVJHENR-MTQWCTHYSA-N
XLogP3.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (CID 110134049) is N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2ccc(N3CCCC3=O)cc2)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The InChIKey is HZFNQLPYVJHENR-MTQWCTHYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14(24)22-18-13-20(26-19-6-3-2-5-17(18)19)15-8-10-16(11-9-15)23-12-4-7-21(23)25/h8-11,17-20H,2-7,12-13H2,1H3,(H,22,24)/t17-,18+,19+,20+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide has a molecular weight of 356.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 110134049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).