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

C18H24FNO6 — CID 71264547

IUPACbenzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCC1(C)O[C@@H]2[C@@H](OCCO)[C@H](F)[C@@H](NC(=O)OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C18H24FNO6/c1-18(2)25-15-13(12(19)14(16(15)26-18)23-9-8-21)20-17(22)24-10-11-6-4-3-5-7-11/h3-7,12-16,21H,8-10H2,1-2H3,(H,20,22)/t12-,13-,14+,15+,16-/m1/s1
InChIKeyDICBDMHXJOPBHI-RBGFHDKUSA-N
MW369.39 g/mol
LogP1.53
Rot. Bonds6

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

benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (PubChem CID 71264547) has the molecular formula C18H24FNO6 and a molecular weight of 369.39 g/mol. Its IUPAC name is benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
PubChem CID71264547
Molecular FormulaC18H24FNO6
Molecular Weight369.39 g/mol
Exact Mass369.16
IUPAC Namebenzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCC1(C)O[C@@H]2[C@@H](OCCO)[C@H](F)[C@@H](NC(=O)OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C18H24FNO6/c1-18(2)25-15-13(12(19)14(16(15)26-18)23-9-8-21)20-17(22)24-10-11-6-4-3-5-7-11/h3-7,12-16,21H,8-10H2,1-2H3,(H,20,22)/t12-,13-,14+,15+,16-/m1/s1
InChIKeyDICBDMHXJOPBHI-RBGFHDKUSA-N
XLogP1.53
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-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-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (CID 71264547) is benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-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-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is CC1(C)O[C@@H]2[C@@H](OCCO)[C@H](F)[C@@H](NC(=O)OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The InChIKey is DICBDMHXJOPBHI-RBGFHDKUSA-N. The full InChI is InChI=1S/C18H24FNO6/c1-18(2)25-15-13(12(19)14(16(15)26-18)23-9-8-21)20-17(22)24-10-11-6-4-3-5-7-11/h3-7,12-16,21H,8-10H2,1-2H3,(H,20,22)/t12-,13-,14+,15+,16-/m1/s1.
What are the key properties of benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate has a molecular weight of 369.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 71264547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).