(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid

C13H26F3N5O3 — CID 23656139

IUPAC(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H](N)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H25N5O.C2HF3O2/c1-10(12)11(17)16-8-6-14-4-2-13-3-5-15-7-9-16;3-2(4,5)1(6)7/h10,13-15H,2-9,12H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyFBRBYCACUSNJNY-HNCPQSOCSA-N
MW357.38 g/mol
LogP-1.42
Rot. Bonds1

About (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid

(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 23656139) has the molecular formula C13H26F3N5O3 and a molecular weight of 357.38 g/mol. Its IUPAC name is (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID23656139
Molecular FormulaC13H26F3N5O3
Molecular Weight357.38 g/mol
Exact Mass357.20
IUPAC Name(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H](N)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H25N5O.C2HF3O2/c1-10(12)11(17)16-8-6-14-4-2-13-3-5-15-7-9-16;3-2(4,5)1(6)7/h10,13-15H,2-9,12H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyFBRBYCACUSNJNY-HNCPQSOCSA-N
XLogP-1.42
TPSA119.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 23656139) is (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is C[C@@H](N)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FBRBYCACUSNJNY-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H25N5O.C2HF3O2/c1-10(12)11(17)16-8-6-14-4-2-13-3-5-15-7-9-16;3-2(4,5)1(6)7/h10,13-15H,2-9,12H2,1H3;(H,6,7)/t10-;/m1./s1.
What are the key properties of (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 357.38 g/mol, XLogP of -1.42, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23656139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).