(4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone

C11H17F2IN2O — CID 170075717

IUPAC(4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCC(F)CC1)N1C[C@H](F)[C@H](NI)C1
InChIInChI=1S/C11H17F2IN2O/c12-8-3-1-7(2-4-8)11(17)16-5-9(13)10(6-16)15-14/h7-10,15H,1-6H2/t7?,8?,9-,10+/m0/s1
InChIKeyHCMGZXOGQRAMBF-HORUIINNSA-N
MW358.17 g/mol
LogP2.00
Rot. Bonds2

About (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone

(4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone (PubChem CID 170075717) has the molecular formula C11H17F2IN2O and a molecular weight of 358.17 g/mol. Its IUPAC name is (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone
PubChem CID170075717
Molecular FormulaC11H17F2IN2O
Molecular Weight358.17 g/mol
Exact Mass358.04
IUPAC Name(4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCC(F)CC1)N1C[C@H](F)[C@H](NI)C1
InChIInChI=1S/C11H17F2IN2O/c12-8-3-1-7(2-4-8)11(17)16-5-9(13)10(6-16)15-14/h7-10,15H,1-6H2/t7?,8?,9-,10+/m0/s1
InChIKeyHCMGZXOGQRAMBF-HORUIINNSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone (CID 170075717) is (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone is O=C(C1CCC(F)CC1)N1C[C@H](F)[C@H](NI)C1.
What is the InChIKey of (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone?
The InChIKey is HCMGZXOGQRAMBF-HORUIINNSA-N. The full InChI is InChI=1S/C11H17F2IN2O/c12-8-3-1-7(2-4-8)11(17)16-5-9(13)10(6-16)15-14/h7-10,15H,1-6H2/t7?,8?,9-,10+/m0/s1.
What are the key properties of (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone?
(4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone has a molecular weight of 358.17 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170075717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).