3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

C25H31N3O4 — CID 68966480

IUPAC3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(C=CC(=O)O)cn3)C2)cc1
InChIInChI=1S/C25H31N3O4/c1-18-5-7-20(8-6-18)16-27-14-13-21(17-27)28(24(31)32-25(2,3)4)22-11-9-19(15-26-22)10-12-23(29)30/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,29,30)/t21-/m1/s1
InChIKeyPPELFTNFSFFMLD-OAQYLSRUSA-N
MW437.54 g/mol
LogP4.50
Rot. Bonds6

About 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68966480) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68966480
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(C=CC(=O)O)cn3)C2)cc1
InChIInChI=1S/C25H31N3O4/c1-18-5-7-20(8-6-18)16-27-14-13-21(17-27)28(24(31)32-25(2,3)4)22-11-9-19(15-26-22)10-12-23(29)30/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,29,30)/t21-/m1/s1
InChIKeyPPELFTNFSFFMLD-OAQYLSRUSA-N
XLogP4.50
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68966480) is 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is Cc1ccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(C=CC(=O)O)cn3)C2)cc1.
What is the InChIKey of 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PPELFTNFSFFMLD-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-18-5-7-20(8-6-18)16-27-14-13-21(17-27)28(24(31)32-25(2,3)4)22-11-9-19(15-26-22)10-12-23(29)30/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 437.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68966480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).