tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate

C16H26F3N3O5 — CID 58865808

IUPACtert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](NC(=O)OC(C)(C)C)N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H26F3N3O5/c1-14(2,3)26-12(24)20-9-7-10(21-13(25)27-15(4,5)6)22(8-9)11(23)16(17,18)19/h9-10H,7-8H2,1-6H3,(H,20,24)(H,21,25)/t9-,10-/m0/s1
InChIKeyXAHHVDHGYBIFSY-UWVGGRQHSA-N
MW397.39 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate

tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate (PubChem CID 58865808) has the molecular formula C16H26F3N3O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate
PubChem CID58865808
Molecular FormulaC16H26F3N3O5
Molecular Weight397.39 g/mol
Exact Mass397.18
IUPAC Nametert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](NC(=O)OC(C)(C)C)N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H26F3N3O5/c1-14(2,3)26-12(24)20-9-7-10(21-13(25)27-15(4,5)6)22(8-9)11(23)16(17,18)19/h9-10H,7-8H2,1-6H3,(H,20,24)(H,21,25)/t9-,10-/m0/s1
InChIKeyXAHHVDHGYBIFSY-UWVGGRQHSA-N
XLogP2.53
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate (CID 58865808) is tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](NC(=O)OC(C)(C)C)N(C(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate?
The InChIKey is XAHHVDHGYBIFSY-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H26F3N3O5/c1-14(2,3)26-12(24)20-9-7-10(21-13(25)27-15(4,5)6)22(8-9)11(23)16(17,18)19/h9-10H,7-8H2,1-6H3,(H,20,24)(H,21,25)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate?
tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate has a molecular weight of 397.39 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate is sourced from PubChem (CID 58865808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).