(6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]

C12H18F2INO — CID 177009358

IUPAC(6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]
SMILESCC(I)OC[C@@]12CCCN1C[C@@]1(CC1(F)F)C2
InChIInChI=1S/C12H18F2INO/c1-9(15)17-8-11-3-2-4-16(11)7-10(5-11)6-12(10,13)14/h9H,2-8H2,1H3/t9?,10-,11-/m0/s1
InChIKeyNPAUEMGJPDYBOV-DVRYWGNFSA-N
MW357.18 g/mol
LogP3.05
Rot. Bonds3

About (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]

(6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane] (PubChem CID 177009358) has the molecular formula C12H18F2INO and a molecular weight of 357.18 g/mol. Its IUPAC name is (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane].

Molecular Properties

Compound Name(6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]
PubChem CID177009358
Molecular FormulaC12H18F2INO
Molecular Weight357.18 g/mol
Exact Mass357.04
IUPAC Name(6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]
SMILESCC(I)OC[C@@]12CCCN1C[C@@]1(CC1(F)F)C2
InChIInChI=1S/C12H18F2INO/c1-9(15)17-8-11-3-2-4-16(11)7-10(5-11)6-12(10,13)14/h9H,2-8H2,1H3/t9?,10-,11-/m0/s1
InChIKeyNPAUEMGJPDYBOV-DVRYWGNFSA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]?
The IUPAC name of (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane] (CID 177009358) is (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane].
What is the SMILES notation for (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]?
The canonical SMILES for (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane] is CC(I)OC[C@@]12CCCN1C[C@@]1(CC1(F)F)C2.
What is the InChIKey of (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]?
The InChIKey is NPAUEMGJPDYBOV-DVRYWGNFSA-N. The full InChI is InChI=1S/C12H18F2INO/c1-9(15)17-8-11-3-2-4-16(11)7-10(5-11)6-12(10,13)14/h9H,2-8H2,1H3/t9?,10-,11-/m0/s1.
What are the key properties of (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]?
(6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane] has a molecular weight of 357.18 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane] is sourced from PubChem (CID 177009358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).