N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

C18H20ClN3O2 — CID 70740835

IUPACN-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3ncccc3Cl)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C18H20ClN3O2/c1-12(23)21-17-11-22(18-16(19)4-3-9-20-18)10-15(17)13-5-7-14(24-2)8-6-13/h3-9,15,17H,10-11H2,1-2H3,(H,21,23)/t15-,17+/m0/s1
InChIKeyPLZUWJKRULWMJH-DOTOQJQBSA-N
MW345.83 g/mol
LogP2.85
Rot. Bonds4

About N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 70740835) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
PubChem CID70740835
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC NameN-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3ncccc3Cl)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C18H20ClN3O2/c1-12(23)21-17-11-22(18-16(19)4-3-9-20-18)10-15(17)13-5-7-14(24-2)8-6-13/h3-9,15,17H,10-11H2,1-2H3,(H,21,23)/t15-,17+/m0/s1
InChIKeyPLZUWJKRULWMJH-DOTOQJQBSA-N
XLogP2.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide (CID 70740835) is N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(c3ncccc3Cl)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is PLZUWJKRULWMJH-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12(23)21-17-11-22(18-16(19)4-3-9-20-18)10-15(17)13-5-7-14(24-2)8-6-13/h3-9,15,17H,10-11H2,1-2H3,(H,21,23)/t15-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 345.83 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70740835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).