(3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde

C18H28FN3O — CID 167216675

IUPAC(3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde
SMILESCC1=C(F)CCC(C2NCCC2C2CC3CN[C@H](C=O)N3C2)C1
InChIInChI=1S/C18H28FN3O/c1-11-6-12(2-3-16(11)19)18-15(4-5-20-18)13-7-14-8-21-17(10-23)22(14)9-13/h10,12-15,17-18,20-21H,2-9H2,1H3/t12?,13?,14?,15?,17-,18?/m0/s1
InChIKeyCEINYKYDGIVLSG-HRWDSRQLSA-N
MW321.44 g/mol
LogP1.83
Rot. Bonds3

About (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde

(3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde (PubChem CID 167216675) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde
PubChem CID167216675
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name(3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde
SMILESCC1=C(F)CCC(C2NCCC2C2CC3CN[C@H](C=O)N3C2)C1
InChIInChI=1S/C18H28FN3O/c1-11-6-12(2-3-16(11)19)18-15(4-5-20-18)13-7-14-8-21-17(10-23)22(14)9-13/h10,12-15,17-18,20-21H,2-9H2,1H3/t12?,13?,14?,15?,17-,18?/m0/s1
InChIKeyCEINYKYDGIVLSG-HRWDSRQLSA-N
XLogP1.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde?
The IUPAC name of (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde (CID 167216675) is (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde.
What is the SMILES notation for (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde?
The canonical SMILES for (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde is CC1=C(F)CCC(C2NCCC2C2CC3CN[C@H](C=O)N3C2)C1.
What is the InChIKey of (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde?
The InChIKey is CEINYKYDGIVLSG-HRWDSRQLSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-11-6-12(2-3-16(11)19)18-15(4-5-20-18)13-7-14-8-21-17(10-23)22(14)9-13/h10,12-15,17-18,20-21H,2-9H2,1H3/t12?,13?,14?,15?,17-,18?/m0/s1.
What are the key properties of (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde?
(3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde has a molecular weight of 321.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)pyrrolidin-3-yl]-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-c]imidazole-3-carbaldehyde is sourced from PubChem (CID 167216675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).