(3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid

C15H18N2O3 — CID 118047241

IUPAC(3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid
SMILESCC1(CN[C@H](CC(=O)O)c2ccc(C#N)cc2)COC1
InChIInChI=1S/C15H18N2O3/c1-15(9-20-10-15)8-17-13(6-14(18)19)12-4-2-11(7-16)3-5-12/h2-5,13,17H,6,8-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeySPAKIYQIPRGADY-CYBMUJFWSA-N
MW274.32 g/mol
LogP1.70
Rot. Bonds6

About (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid

(3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid (PubChem CID 118047241) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid
PubChem CID118047241
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid
SMILESCC1(CN[C@H](CC(=O)O)c2ccc(C#N)cc2)COC1
InChIInChI=1S/C15H18N2O3/c1-15(9-20-10-15)8-17-13(6-14(18)19)12-4-2-11(7-16)3-5-12/h2-5,13,17H,6,8-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeySPAKIYQIPRGADY-CYBMUJFWSA-N
XLogP1.70
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid
CID 68895776
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 174221514
4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile
CID 81131112
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855
(3S)-3-(4-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7023397
3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 170159723
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
4-cyano-N-[(1R)-2-(dimethylamino)-1-phenylethyl]benzamide
CID 8936275
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid?
The IUPAC name of (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid (CID 118047241) is (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid?
The canonical SMILES for (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid is CC1(CN[C@H](CC(=O)O)c2ccc(C#N)cc2)COC1.
What is the InChIKey of (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid?
The InChIKey is SPAKIYQIPRGADY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(9-20-10-15)8-17-13(6-14(18)19)12-4-2-11(7-16)3-5-12/h2-5,13,17H,6,8-10H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid?
(3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 118047241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).