propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate

C29H35N3O3 — CID 67322688

IUPACpropan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCCN(Cc1ccccc1Oc1ccccc1)[C@@H]1CCN(c2nccc(C)c2C(=O)OC(C)C)C1
InChIInChI=1S/C29H35N3O3/c1-5-31(19-23-11-9-10-14-26(23)35-25-12-7-6-8-13-25)24-16-18-32(20-24)28-27(22(4)15-17-30-28)29(33)34-21(2)3/h6-15,17,21,24H,5,16,18-20H2,1-4H3/t24-/m1/s1
InChIKeyWESFXAJLNDHAFG-XMMPIXPASA-N
MW473.62 g/mol
LogP5.85
Rot. Bonds9

About propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate

propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate (PubChem CID 67322688) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
PubChem CID67322688
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Namepropan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCCN(Cc1ccccc1Oc1ccccc1)[C@@H]1CCN(c2nccc(C)c2C(=O)OC(C)C)C1
InChIInChI=1S/C29H35N3O3/c1-5-31(19-23-11-9-10-14-26(23)35-25-12-7-6-8-13-25)24-16-18-32(20-24)28-27(22(4)15-17-30-28)29(33)34-21(2)3/h6-15,17,21,24H,5,16,18-20H2,1-4H3/t24-/m1/s1
InChIKeyWESFXAJLNDHAFG-XMMPIXPASA-N
XLogP5.85
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate (CID 67322688) is propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate is CCN(Cc1ccccc1Oc1ccccc1)[C@@H]1CCN(c2nccc(C)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The InChIKey is WESFXAJLNDHAFG-XMMPIXPASA-N. The full InChI is InChI=1S/C29H35N3O3/c1-5-31(19-23-11-9-10-14-26(23)35-25-12-7-6-8-13-25)24-16-18-32(20-24)28-27(22(4)15-17-30-28)29(33)34-21(2)3/h6-15,17,21,24H,5,16,18-20H2,1-4H3/t24-/m1/s1.
What are the key properties of propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3R)-3-[ethyl-[(2-phenoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 67322688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).