(E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid

C16H19NO3S — CID 115561253

IUPAC(E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N2CC3CCCC3C2)sc1/C=C/C(=O)O
InChIInChI=1S/C16H19NO3S/c1-10-7-14(21-13(10)5-6-15(18)19)16(20)17-8-11-3-2-4-12(11)9-17/h5-7,11-12H,2-4,8-9H2,1H3,(H,18,19)/b6-5+
InChIKeyVPTCRUYHXAZHDY-AATRIKPKSA-N
MW305.40 g/mol
LogP3.03
Rot. Bonds3

About (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 115561253) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID115561253
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N2CC3CCCC3C2)sc1/C=C/C(=O)O
InChIInChI=1S/C16H19NO3S/c1-10-7-14(21-13(10)5-6-15(18)19)16(20)17-8-11-3-2-4-12(11)9-17/h5-7,11-12H,2-4,8-9H2,1H3,(H,18,19)/b6-5+
InChIKeyVPTCRUYHXAZHDY-AATRIKPKSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid (CID 115561253) is (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)N2CC3CCCC3C2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is VPTCRUYHXAZHDY-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10-7-14(21-13(10)5-6-15(18)19)16(20)17-8-11-3-2-4-12(11)9-17/h5-7,11-12H,2-4,8-9H2,1H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 115561253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).