tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate

C13H21F3N2O4 — CID 167716486

IUPACtert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CO)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O4/c1-11(2,3)22-10(21)17-6-12(8-19)4-5-18(7-12)9(20)13(14,15)16/h19H,4-8H2,1-3H3,(H,17,21)
InChIKeyUCLDGBANSNRWFN-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 167716486) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID167716486
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CO)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O4/c1-11(2,3)22-10(21)17-6-12(8-19)4-5-18(7-12)9(20)13(14,15)16/h19H,4-8H2,1-3H3,(H,17,21)
InChIKeyUCLDGBANSNRWFN-UHFFFAOYSA-N
XLogP1.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
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CID 121207999
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
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2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
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tert-butyl N-[(4-fluoro-1-methylpiperidin-4-yl)methyl]carbamate
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tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
tert-butyl N-[(4-ethyloxan-4-yl)methyl]carbamate
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tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 154499622
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
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tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate (CID 167716486) is tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(CO)CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is UCLDGBANSNRWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-11(2,3)22-10(21)17-6-12(8-19)4-5-18(7-12)9(20)13(14,15)16/h19H,4-8H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 326.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 167716486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).