benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate

C16H20FNO5 — CID 71264558

IUPACbenzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCC1(C)OC2[C@@H](O)[C@H](F)[C@@H](NC(=O)OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H20FNO5/c1-16(2)22-13-11(10(17)12(19)14(13)23-16)18-15(20)21-8-9-6-4-3-5-7-9/h3-7,10-14,19H,8H2,1-2H3,(H,18,20)/t10-,11-,12+,13+,14?/m1/s1
InChIKeyGGLCHIJSYNBSFM-JABUTEAWSA-N
MW325.34 g/mol
LogP1.51
Rot. Bonds3

About benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate

benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (PubChem CID 71264558) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
PubChem CID71264558
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Namebenzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCC1(C)OC2[C@@H](O)[C@H](F)[C@@H](NC(=O)OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H20FNO5/c1-16(2)22-13-11(10(17)12(19)14(13)23-16)18-15(20)21-8-9-6-4-3-5-7-9/h3-7,10-14,19H,8H2,1-2H3,(H,18,20)/t10-,11-,12+,13+,14?/m1/s1
InChIKeyGGLCHIJSYNBSFM-JABUTEAWSA-N
XLogP1.51
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (CID 71264558) is benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is CC1(C)OC2[C@@H](O)[C@H](F)[C@@H](NC(=O)OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The InChIKey is GGLCHIJSYNBSFM-JABUTEAWSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-16(2)22-13-11(10(17)12(19)14(13)23-16)18-15(20)21-8-9-6-4-3-5-7-9/h3-7,10-14,19H,8H2,1-2H3,(H,18,20)/t10-,11-,12+,13+,14?/m1/s1.
What are the key properties of benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate has a molecular weight of 325.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 71264558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).