(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid

C17H24N2O4 — CID 124704828

IUPAC(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-13-9-10-19(11-13)14(15(20)21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyMFQDQGAQHCGVAR-UONOGXRCSA-N
MW320.39 g/mol
LogP2.41
Rot. Bonds4

About (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid

(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 124704828) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
PubChem CID124704828
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-13-9-10-19(11-13)14(15(20)21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyMFQDQGAQHCGVAR-UONOGXRCSA-N
XLogP2.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid with MolForge

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Related Compounds

2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-pyridin-4-ylacetic acid
CID 124929955
(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 99936285
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
2-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 131886638
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 118705304
(2S)-2-(furan-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 86309547
2-(3-acetamidopiperidin-1-yl)-2-phenylacetic acid
CID 136550153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid (CID 124704828) is (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid is CC(C)(C)OC(=O)N[C@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid?
The InChIKey is MFQDQGAQHCGVAR-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-13-9-10-19(11-13)14(15(20)21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid?
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 320.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 124704828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).