2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide

C12H22F3N3O2 — CID 62472672

IUPAC2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
SMILESCOCCC(N)C(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-20-5-3-10(16)11(19)17-6-9-2-4-18(7-9)8-12(13,14)15/h9-10H,2-8,16H2,1H3,(H,17,19)
InChIKeyKWCCDDNZCXTLOU-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.35
Rot. Bonds7

About 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide

2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide (PubChem CID 62472672) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
PubChem CID62472672
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
SMILESCOCCC(N)C(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-20-5-3-10(16)11(19)17-6-9-2-4-18(7-9)8-12(13,14)15/h9-10H,2-8,16H2,1H3,(H,17,19)
InChIKeyKWCCDDNZCXTLOU-UHFFFAOYSA-N
XLogP0.35
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
2-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methoxypentanamide
CID 81083023
2-amino-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 62475604
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 104684171
2-amino-3-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854666
2-amino-2-(oxan-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
CID 120798463
2-amino-2-(4-methylphenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
CID 120669768
4-methoxy-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 94815305
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate
CID 61244678
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide?
The IUPAC name of 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide (CID 62472672) is 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide.
What is the SMILES notation for 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide?
The canonical SMILES for 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide is COCCC(N)C(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide?
The InChIKey is KWCCDDNZCXTLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-20-5-3-10(16)11(19)17-6-9-2-4-18(7-9)8-12(13,14)15/h9-10H,2-8,16H2,1H3,(H,17,19).
What are the key properties of 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide?
2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide has a molecular weight of 297.32 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide is sourced from PubChem (CID 62472672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).