tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate

C17H28F3N3O4 — CID 10872948

IUPACtert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C17H28F3N3O4/c1-16(2,3)27-14(25)12-8-6-10-23(12)13(24)11(21)7-4-5-9-22-15(26)17(18,19)20/h11-12H,4-10,21H2,1-3H3,(H,22,26)/t11-,12-/m0/s1
InChIKeyKHGKVOXQTIMODM-RYUDHWBXSA-N
MW395.42 g/mol
LogP1.50
Rot. Bonds7

About tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 10872948) has the molecular formula C17H28F3N3O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID10872948
Molecular FormulaC17H28F3N3O4
Molecular Weight395.42 g/mol
Exact Mass395.20
IUPAC Nametert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C17H28F3N3O4/c1-16(2,3)27-14(25)12-8-6-10-23(12)13(24)11(21)7-4-5-9-22-15(26)17(18,19)20/h11-12H,4-10,21H2,1-3H3,(H,22,26)/t11-,12-/m0/s1
InChIKeyKHGKVOXQTIMODM-RYUDHWBXSA-N
XLogP1.50
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 86743723
tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 11057426
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723813
tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate
CID 172739381
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
tert-butyl (2R)-1-[2-(carbamoylamino)propanoyl]pyrrolidine-2-carboxylate
CID 81002932
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
tert-butyl (2S)-1-[(2R)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
CID 59908492
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate
CID 10766846
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate (CID 10872948) is tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is KHGKVOXQTIMODM-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H28F3N3O4/c1-16(2,3)27-14(25)12-8-6-10-23(12)13(24)11(21)7-4-5-9-22-15(26)17(18,19)20/h11-12H,4-10,21H2,1-3H3,(H,22,26)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10872948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).