3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

C24H29N3O4 — CID 68963272

IUPAC3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N(c1ccc(C=CC(=O)O)cn1)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O4/c1-24(2,3)31-23(30)27(21-11-9-18(15-25-21)10-12-22(28)29)20-13-14-26(17-20)16-19-7-5-4-6-8-19/h4-12,15,20H,13-14,16-17H2,1-3H3,(H,28,29)/t20-/m1/s1
InChIKeyYBOPFUVSNSAHFW-HXUWFJFHSA-N
MW423.51 g/mol
LogP4.20
Rot. Bonds6

About 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68963272) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68963272
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N(c1ccc(C=CC(=O)O)cn1)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O4/c1-24(2,3)31-23(30)27(21-11-9-18(15-25-21)10-12-22(28)29)20-13-14-26(17-20)16-19-7-5-4-6-8-19/h4-12,15,20H,13-14,16-17H2,1-3H3,(H,28,29)/t20-/m1/s1
InChIKeyYBOPFUVSNSAHFW-HXUWFJFHSA-N
XLogP4.20
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.20
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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Related Compounds

3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68964969
3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68966480
(E)-3-[6-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965022
(E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965819
(E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960306
3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959119
(E)-3-[6-[[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965880
(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959104
(E)-3-[6-[(1-butylpyrrolidin-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 69338769
3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962615
(E)-3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68963125
ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 90710080

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68963272) is 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is CC(C)(C)OC(=O)N(c1ccc(C=CC(=O)O)cn1)[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YBOPFUVSNSAHFW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-24(2,3)31-23(30)27(21-11-9-18(15-25-21)10-12-22(28)29)20-13-14-26(17-20)16-19-7-5-4-6-8-19/h4-12,15,20H,13-14,16-17H2,1-3H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 423.51 g/mol, XLogP of 4.20, 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-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68963272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).