(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C17H28F3N3O7 — CID 163922265

IUPAC(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1.NC(=O)[C@@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17NO4.C5H10N2O.C2HF3O2/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;6-5(8)4-1-2-7-3-4;3-2(4,5)1(6)7/h7H,4-6H2,1-3H3,(H,12,13);4,7H,1-3H2,(H2,6,8);(H,6,7)/t7-;4-;/m11./s1
InChIKeyHYKRCTAYGMPINV-ASEJCATMSA-N
MW443.42 g/mol
LogP1.04
Rot. Bonds2

About (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 163922265) has the molecular formula C17H28F3N3O7 and a molecular weight of 443.42 g/mol. Its IUPAC name is (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID163922265
Molecular FormulaC17H28F3N3O7
Molecular Weight443.42 g/mol
Exact Mass443.19
IUPAC Name(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1.NC(=O)[C@@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17NO4.C5H10N2O.C2HF3O2/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;6-5(8)4-1-2-7-3-4;3-2(4,5)1(6)7/h7H,4-6H2,1-3H3,(H,12,13);4,7H,1-3H2,(H2,6,8);(H,6,7)/t7-;4-;/m11./s1
InChIKeyHYKRCTAYGMPINV-ASEJCATMSA-N
XLogP1.04
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-({[(Tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 138046196
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 66969683
3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 77213245
carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 159085732
(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide
CID 159722594
(3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 159796721
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 161615667
1-(3-Methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709979
1-(Pyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710511
1-(4-Methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63715351
4-Methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63719517
1-[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63721864

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 163922265) is (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1.NC(=O)[C@@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HYKRCTAYGMPINV-ASEJCATMSA-N. The full InChI is InChI=1S/C10H17NO4.C5H10N2O.C2HF3O2/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;6-5(8)4-1-2-7-3-4;3-2(4,5)1(6)7/h7H,4-6H2,1-3H3,(H,12,13);4,7H,1-3H2,(H2,6,8);(H,6,7)/t7-;4-;/m11./s1.
What are the key properties of (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.42 g/mol, XLogP of 1.04, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163922265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).