(2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid

C14H16F3N3O3 — CID 67136682

IUPAC(2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
SMILESNC(=O)CN(CC1CN(c2cccc(C(F)(F)F)c2)C1)C(=O)O
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-3-11(4-10)19-5-9(6-19)7-20(13(22)23)8-12(18)21/h1-4,9H,5-8H2,(H2,18,21)(H,22,23)
InChIKeyXJXIPWFESIKHJL-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.61
Rot. Bonds5

About (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid

(2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid (PubChem CID 67136682) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name(2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
PubChem CID67136682
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name(2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
SMILESNC(=O)CN(CC1CN(c2cccc(C(F)(F)F)c2)C1)C(=O)O
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-3-11(4-10)19-5-9(6-19)7-20(13(22)23)8-12(18)21/h1-4,9H,5-8H2,(H2,18,21)(H,22,23)
InChIKeyXJXIPWFESIKHJL-UHFFFAOYSA-N
XLogP1.61
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
CID 67137223
[2-(cyclopropylmethylamino)-2-oxoethyl] N-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamate
CID 68574293
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 144887966
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935
2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene
CID 144888100
(2R,6S)-1-ethyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 141425766
2-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 21096919
3-ethyl-1-[3-(trifluoromethyl)phenyl]piperidine
CID 130392683
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid?
The IUPAC name of (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid (CID 67136682) is (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid?
The canonical SMILES for (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid is NC(=O)CN(CC1CN(c2cccc(C(F)(F)F)c2)C1)C(=O)O.
What is the InChIKey of (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid?
The InChIKey is XJXIPWFESIKHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-3-11(4-10)19-5-9(6-19)7-20(13(22)23)8-12(18)21/h1-4,9H,5-8H2,(H2,18,21)(H,22,23).
What are the key properties of (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid?
(2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid has a molecular weight of 331.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67136682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).