(2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide

C15H20N4O2 — CID 67060597

IUPAC(2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide
SMILESCOc1ccc(N2CC[C@H](N[C@@H](C)C(N)=O)C2)c(C#N)c1
InChIInChI=1S/C15H20N4O2/c1-10(15(17)20)18-12-5-6-19(9-12)14-4-3-13(21-2)7-11(14)8-16/h3-4,7,10,12,18H,5-6,9H2,1-2H3,(H2,17,20)/t10-,12-/m0/s1
InChIKeyJITRYXISCVSKAY-JQWIXIFHSA-N
MW288.35 g/mol
LogP0.61
Rot. Bonds5

About (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide

(2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide (PubChem CID 67060597) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide
PubChem CID67060597
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide
SMILESCOc1ccc(N2CC[C@H](N[C@@H](C)C(N)=O)C2)c(C#N)c1
InChIInChI=1S/C15H20N4O2/c1-10(15(17)20)18-12-5-6-19(9-12)14-4-3-13(21-2)7-11(14)8-16/h3-4,7,10,12,18H,5-6,9H2,1-2H3,(H2,17,20)/t10-,12-/m0/s1
InChIKeyJITRYXISCVSKAY-JQWIXIFHSA-N
XLogP0.61
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(3S)-1-(2-cyanophenyl)pyrrolidin-3-yl]amino]propanamide
CID 67060668
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride
CID 67060411
(2S)-2-[[(3S)-1-(3-cyano-1-methylindol-2-yl)pyrrolidin-3-yl]amino]propanamide
CID 67060652
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride
CID 67060483
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 77496359
4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 81298843
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide
CID 67060644
N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473404
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 50997706
2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide (CID 67060597) is (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide is COc1ccc(N2CC[C@H](N[C@@H](C)C(N)=O)C2)c(C#N)c1.
What is the InChIKey of (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide?
The InChIKey is JITRYXISCVSKAY-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(15(17)20)18-12-5-6-19(9-12)14-4-3-13(21-2)7-11(14)8-16/h3-4,7,10,12,18H,5-6,9H2,1-2H3,(H2,17,20)/t10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide?
(2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide has a molecular weight of 288.35 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide is sourced from PubChem (CID 67060597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).