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

C21H31N3O4 — CID 69338767

IUPAC(E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCCCC[C@@]1(N(C(=O)OC(C)(C)C)c2ccc(/C=C/C(=O)O)cn2)CCNC1
InChIInChI=1S/C21H31N3O4/c1-5-6-11-21(12-13-22-15-21)24(19(27)28-20(2,3)4)17-9-7-16(14-23-17)8-10-18(25)26/h7-10,14,22H,5-6,11-13,15H2,1-4H3,(H,25,26)/b10-8+/t21-/m1/s1
InChIKeyNUXQKBACHNXFEW-ZQAUEJBPSA-N
MW389.50 g/mol
LogP3.84
Rot. Bonds7

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

(E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 69338767) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID69338767
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCCCC[C@@]1(N(C(=O)OC(C)(C)C)c2ccc(/C=C/C(=O)O)cn2)CCNC1
InChIInChI=1S/C21H31N3O4/c1-5-6-11-21(12-13-22-15-21)24(19(27)28-20(2,3)4)17-9-7-16(14-23-17)8-10-18(25)26/h7-10,14,22H,5-6,11-13,15H2,1-4H3,(H,25,26)/b10-8+/t21-/m1/s1
InChIKeyNUXQKBACHNXFEW-ZQAUEJBPSA-N
XLogP3.84
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
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 (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 69338767) is (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is CCCC[C@@]1(N(C(=O)OC(C)(C)C)c2ccc(/C=C/C(=O)O)cn2)CCNC1.
What is the InChIKey of (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NUXQKBACHNXFEW-ZQAUEJBPSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-6-11-21(12-13-22-15-21)24(19(27)28-20(2,3)4)17-9-7-16(14-23-17)8-10-18(25)26/h7-10,14,22H,5-6,11-13,15H2,1-4H3,(H,25,26)/b10-8+/t21-/m1/s1.
What are the key properties of (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 389.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 69338767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).