2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid

C18H26N2O4 — CID 84819716

IUPAC2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
SMILESCc1ccc(C(C(=O)O)N2CCC(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-12-5-7-13(8-6-12)15(16(21)22)20-10-9-14(11-20)19-17(23)24-18(2,3)4/h5-8,14-15H,9-11H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyNYSASCGYJCTPJA-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.72
Rot. Bonds4

About 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid

2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid (PubChem CID 84819716) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
PubChem CID84819716
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
SMILESCc1ccc(C(C(=O)O)N2CCC(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-12-5-7-13(8-6-12)15(16(21)22)20-10-9-14(11-20)19-17(23)24-18(2,3)4/h5-8,14-15H,9-11H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyNYSASCGYJCTPJA-UHFFFAOYSA-N
XLogP2.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
(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
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
2-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 131886638
(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
tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 111487928
(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 99936285
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
(2S)-2-(furan-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 86309547

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid (CID 84819716) is 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid is Cc1ccc(C(C(=O)O)N2CCC(NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The InChIKey is NYSASCGYJCTPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12-5-7-13(8-6-12)15(16(21)22)20-10-9-14(11-20)19-17(23)24-18(2,3)4/h5-8,14-15H,9-11H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid has a molecular weight of 334.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 84819716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).