benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid

C13H17F3N2O4 — CID 172757752

IUPACbenzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)CNC(=O)OCc1ccccc1.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,13,14);(H,6,7)/t9-;/m0./s1
InChIKeyLGKSPWNGLREBNS-FVGYRXGTSA-N
MW322.28 g/mol
LogP1.89
Rot. Bonds4

About benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 172757752) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID172757752
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Namebenzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)CNC(=O)OCc1ccccc1.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,13,14);(H,6,7)/t9-;/m0./s1
InChIKeyLGKSPWNGLREBNS-FVGYRXGTSA-N
XLogP1.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665
benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 91976579
benzyl N-(2-amino-3,3-difluoropropyl)carbamate
CID 86731696
benzyl N-[(2R)-2-(propan-2-ylamino)propyl]carbamate
CID 69087591
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
benzyl N-(2-methyl-3-oxo-3-phenylpropyl)carbamate
CID 10236470
benzyl N-[(2S)-4-amino-2-methyl-4-oxobutyl]carbamate
CID 118167943
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid (CID 172757752) is benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid is C[C@H](N)CNC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LGKSPWNGLREBNS-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,13,14);(H,6,7)/t9-;/m0./s1.
What are the key properties of benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid?
benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 322.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172757752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).