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

C21H33Cl2N3O4 — CID 68962615

IUPAC3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
SMILESCCCCN1CC[C@@H](N(C(=O)OC(C)(C)C)c2ccc(C=CC(=O)O)cn2)C1.Cl.Cl
InChIInChI=1S/C21H31N3O4.2ClH/c1-5-6-12-23-13-11-17(15-23)24(20(27)28-21(2,3)4)18-9-7-16(14-22-18)8-10-19(25)26;;/h7-10,14,17H,5-6,11-13,15H2,1-4H3,(H,25,26);2*1H/t17-;;/m1../s1
InChIKeyVUTZSSIZYGRFJW-ZEECNFPPSA-N
MW462.42 g/mol
LogP4.64
Rot. Bonds7

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

3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride (PubChem CID 68962615) has the molecular formula C21H33Cl2N3O4 and a molecular weight of 462.42 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
PubChem CID68962615
Molecular FormulaC21H33Cl2N3O4
Molecular Weight462.42 g/mol
Exact Mass461.18
IUPAC Name3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
SMILESCCCCN1CC[C@@H](N(C(=O)OC(C)(C)C)c2ccc(C=CC(=O)O)cn2)C1.Cl.Cl
InChIInChI=1S/C21H31N3O4.2ClH/c1-5-6-12-23-13-11-17(15-23)24(20(27)28-21(2,3)4)18-9-7-16(14-22-18)8-10-19(25)26;;/h7-10,14,17H,5-6,11-13,15H2,1-4H3,(H,25,26);2*1H/t17-;;/m1../s1
InChIKeyVUTZSSIZYGRFJW-ZEECNFPPSA-N
XLogP4.64
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.64
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-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The IUPAC name of 3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride (CID 68962615) is 3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for 3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The canonical SMILES for 3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride is CCCCN1CC[C@@H](N(C(=O)OC(C)(C)C)c2ccc(C=CC(=O)O)cn2)C1.Cl.Cl.
What is the InChIKey of 3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The InChIKey is VUTZSSIZYGRFJW-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H31N3O4.2ClH/c1-5-6-12-23-13-11-17(15-23)24(20(27)28-21(2,3)4)18-9-7-16(14-22-18)8-10-19(25)26;;/h7-10,14,17H,5-6,11-13,15H2,1-4H3,(H,25,26);2*1H/t17-;;/m1../s1.
What are the key properties of 3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride has a molecular weight of 462.42 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 68962615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).