methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate

C9H16FNO3 — CID 170793335

IUPACmethyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CCCO)C[C@@H](F)CN1
InChIInChI=1S/C9H16FNO3/c1-14-8(13)9(3-2-4-12)5-7(10)6-11-9/h7,11-12H,2-6H2,1H3/t7-,9-/m1/s1
InChIKeyAHTBOPKLOXSVHX-VXNVDRBHSA-N
MW205.23 g/mol
LogP0.00
Rot. Bonds4

About methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate

methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate (PubChem CID 170793335) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
PubChem CID170793335
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Namemethyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CCCO)C[C@@H](F)CN1
InChIInChI=1S/C9H16FNO3/c1-14-8(13)9(3-2-4-12)5-7(10)6-11-9/h7,11-12H,2-6H2,1H3/t7-,9-/m1/s1
InChIKeyAHTBOPKLOXSVHX-VXNVDRBHSA-N
XLogP0.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate (CID 170793335) is methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate is COC(=O)[C@@]1(CCCO)C[C@@H](F)CN1.
What is the InChIKey of methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate?
The InChIKey is AHTBOPKLOXSVHX-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-14-8(13)9(3-2-4-12)5-7(10)6-11-9/h7,11-12H,2-6H2,1H3/t7-,9-/m1/s1.
What are the key properties of methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate?
methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate has a molecular weight of 205.23 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 170793335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).