N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide

C16H21N3O2 — CID 95214341

IUPACN-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1CCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C16H21N3O2/c1-21-12-16(20)18-9-13-6-7-19(10-13)11-15-5-3-2-4-14(15)8-17/h2-5,13H,6-7,9-12H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyVCIVHAJOKHBZII-ZDUSSCGKSA-N
MW287.36 g/mol
LogP1.14
Rot. Bonds6

About N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide

N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide (PubChem CID 95214341) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide
PubChem CID95214341
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1CCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C16H21N3O2/c1-21-12-16(20)18-9-13-6-7-19(10-13)11-15-5-3-2-4-14(15)8-17/h2-5,13H,6-7,9-12H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyVCIVHAJOKHBZII-ZDUSSCGKSA-N
XLogP1.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyacetamide
CID 95213607
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427
N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 95202610
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
1-ethyl-3-[[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl]urea
CID 56739137
N-(2-cyanophenyl)-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanamide
CID 64598916
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
CID 125171754
2-(2-cyanophenoxy)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 84597934
N-[[(3S)-1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 95217230
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide (CID 95214341) is N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@@H]1CCN(Cc2ccccc2C#N)C1.
What is the InChIKey of N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide?
The InChIKey is VCIVHAJOKHBZII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-21-12-16(20)18-9-13-6-7-19(10-13)11-15-5-3-2-4-14(15)8-17/h2-5,13H,6-7,9-12H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide?
N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide has a molecular weight of 287.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 95214341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).