(4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate

C23H35N3O4 — CID 87488650

IUPAC(4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN([C@@H]2CCC[N+](Cc3ccccc3)(C(=O)[O-])CC2)C1
InChIInChI=1S/C23H35N3O4/c1-23(2,3)30-21(27)24-19-11-13-25(16-19)20-10-7-14-26(15-12-20,22(28)29)17-18-8-5-4-6-9-18/h4-6,8-9,19-20H,7,10-17H2,1-3H3,(H-,24,27,28,29)/t19-,20-,26?/m1/s1
InChIKeyJWILSDNNTVLOOW-FUHTXCSMSA-N
MW417.55 g/mol
LogP2.50
Rot. Bonds4

About (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate

(4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate (PubChem CID 87488650) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate.

Molecular Properties

Compound Name(4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate
PubChem CID87488650
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN([C@@H]2CCC[N+](Cc3ccccc3)(C(=O)[O-])CC2)C1
InChIInChI=1S/C23H35N3O4/c1-23(2,3)30-21(27)24-19-11-13-25(16-19)20-10-7-14-26(15-12-20,22(28)29)17-18-8-5-4-6-9-18/h4-6,8-9,19-20H,7,10-17H2,1-3H3,(H-,24,27,28,29)/t19-,20-,26?/m1/s1
InChIKeyJWILSDNNTVLOOW-FUHTXCSMSA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate?
The IUPAC name of (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate (CID 87488650) is (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate.
What is the SMILES notation for (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate?
The canonical SMILES for (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCN([C@@H]2CCC[N+](Cc3ccccc3)(C(=O)[O-])CC2)C1.
What is the InChIKey of (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate?
The InChIKey is JWILSDNNTVLOOW-FUHTXCSMSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-23(2,3)30-21(27)24-19-11-13-25(16-19)20-10-7-14-26(15-12-20,22(28)29)17-18-8-5-4-6-9-18/h4-6,8-9,19-20H,7,10-17H2,1-3H3,(H-,24,27,28,29)/t19-,20-,26?/m1/s1.
What are the key properties of (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate?
(4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate is sourced from PubChem (CID 87488650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).