ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate

C26H37N3O4 — CID 91385805

IUPACethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N(C(=O)OC(C)(C)C)[C@@H]2CCN(CC3=CCCCC3)C2)nc1
InChIInChI=1S/C26H37N3O4/c1-5-32-24(30)14-12-20-11-13-23(27-17-20)29(25(31)33-26(2,3)4)22-15-16-28(19-22)18-21-9-7-6-8-10-21/h9,11-14,17,22H,5-8,10,15-16,18-19H2,1-4H3/t22-/m1/s1
InChIKeySXUORHIQUGLKBD-JOCHJYFZSA-N
MW455.60 g/mol
LogP4.97
Rot. Bonds7

About ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate

ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 91385805) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID91385805
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nameethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N(C(=O)OC(C)(C)C)[C@@H]2CCN(CC3=CCCCC3)C2)nc1
InChIInChI=1S/C26H37N3O4/c1-5-32-24(30)14-12-20-11-13-23(27-17-20)29(25(31)33-26(2,3)4)22-15-16-28(19-22)18-21-9-7-6-8-10-21/h9,11-14,17,22H,5-8,10,15-16,18-19H2,1-4H3/t22-/m1/s1
InChIKeySXUORHIQUGLKBD-JOCHJYFZSA-N
XLogP4.97
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68966480
ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride
CID 86603639
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963272
(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-[(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
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-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962615
(E)-3-[6-[(1-butylpyrrolidin-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 69338769
(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
tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate
CID 86603833

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate (CID 91385805) is ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N(C(=O)OC(C)(C)C)[C@@H]2CCN(CC3=CCCCC3)C2)nc1.
What is the InChIKey of ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is SXUORHIQUGLKBD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-5-32-24(30)14-12-20-11-13-23(27-17-20)29(25(31)33-26(2,3)4)22-15-16-28(19-22)18-21-9-7-6-8-10-21/h9,11-14,17,22H,5-8,10,15-16,18-19H2,1-4H3/t22-/m1/s1.
What are the key properties of ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?
ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 455.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 91385805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).