(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid

C15H22N2O4S — CID 124928954

IUPAC(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN([C@@H](C(=O)O)c2ccsc2)C1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)16-11-4-6-17(8-11)12(13(18)19)10-5-7-22-9-10/h5,7,9,11-12H,4,6,8H2,1-3H3,(H,16,20)(H,18,19)/t11-,12-/m1/s1
InChIKeyAIAGMQYWLYLXEX-VXGBXAGGSA-N
MW326.42 g/mol
LogP2.47
Rot. Bonds4

About (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid

(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid (PubChem CID 124928954) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
PubChem CID124928954
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN([C@@H](C(=O)O)c2ccsc2)C1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)16-11-4-6-17(8-11)12(13(18)19)10-5-7-22-9-10/h5,7,9,11-12H,4,6,8H2,1-3H3,(H,16,20)(H,18,19)/t11-,12-/m1/s1
InChIKeyAIAGMQYWLYLXEX-VXGBXAGGSA-N
XLogP2.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-pyridin-4-ylacetic acid
CID 124929955
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 99936285
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
2-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 131886638
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525327
(2S)-2-(furan-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 86309547
2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 118705304

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid (CID 124928954) is (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid is CC(C)(C)OC(=O)N[C@@H]1CCN([C@@H](C(=O)O)c2ccsc2)C1.
What is the InChIKey of (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is AIAGMQYWLYLXEX-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)16-11-4-6-17(8-11)12(13(18)19)10-5-7-22-9-10/h5,7,9,11-12H,4,6,8H2,1-3H3,(H,16,20)(H,18,19)/t11-,12-/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid?
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 326.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 124928954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).