[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid

C13H17F3N2O4 — CID 138610897

IUPAC[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)CN(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O2.C2HF3O2/c1-9(12)7-13(11(14)15)8-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9H,7-8,12H2,1H3,(H,14,15);(H,6,7)/t9-;/m0./s1
InChIKeyRCBBSKCCMPUDEI-FVGYRXGTSA-N
MW322.28 g/mol
LogP2.15
Rot. Bonds4

About [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid

[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 138610897) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID138610897
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)CN(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O2.C2HF3O2/c1-9(12)7-13(11(14)15)8-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9H,7-8,12H2,1H3,(H,14,15);(H,6,7)/t9-;/m0./s1
InChIKeyRCBBSKCCMPUDEI-FVGYRXGTSA-N
XLogP2.15
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride
CID 167500740
3-amino-N-benzyl-N-(2,2-difluoroethyl)-2-methylbutanamide;hydrochloride
CID 120501786
3-amino-N-benzyl-N-(2,2-dimethylpropyl)butanamide
CID 119774602
benzyl-(2-bromo-2-methoxyethyl)carbamic acid
CID 68692716
benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
CID 172757752
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
N,N-dibenzyl-N',N'-bis(2-methylpropyl)oxamide
CID 108523671
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
3-amino-N-benzyl-N-(2-phenylethyl)butanamide
CID 119675960
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
2-amino-N,N-dibenzyl-2-ethylbutanamide
CID 130161860
4-amino-N-benzyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 81075244

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid (CID 138610897) is [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid is C[C@H](N)CN(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RCBBSKCCMPUDEI-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H16N2O2.C2HF3O2/c1-9(12)7-13(11(14)15)8-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9H,7-8,12H2,1H3,(H,14,15);(H,6,7)/t9-;/m0./s1.
What are the key properties of [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid?
[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 322.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138610897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).