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

C23H34FNO6 — CID 71264562

IUPACbenzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCCCCOCC(F)CO[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C23H34FNO6/c1-4-5-11-27-14-17(24)15-28-19-12-18(20-21(19)31-23(2,3)30-20)25-22(26)29-13-16-9-7-6-8-10-16/h6-10,17-21H,4-5,11-15H2,1-3H3,(H,25,26)/t17?,18-,19+,20+,21?/m1/s1
InChIKeyPVYAMQPTWFMFJP-XUPOMNEHSA-N
MW439.52 g/mol
LogP3.75
Rot. Bonds11

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

benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (PubChem CID 71264562) has the molecular formula C23H34FNO6 and a molecular weight of 439.52 g/mol. Its IUPAC name is benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
PubChem CID71264562
Molecular FormulaC23H34FNO6
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Namebenzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCCCCOCC(F)CO[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C23H34FNO6/c1-4-5-11-27-14-17(24)15-28-19-12-18(20-21(19)31-23(2,3)30-20)25-22(26)29-13-16-9-7-6-8-10-16/h6-10,17-21H,4-5,11-15H2,1-3H3,(H,25,26)/t17?,18-,19+,20+,21?/m1/s1
InChIKeyPVYAMQPTWFMFJP-XUPOMNEHSA-N
XLogP3.75
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-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-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (CID 71264562) is benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-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-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is CCCCOCC(F)CO[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The InChIKey is PVYAMQPTWFMFJP-XUPOMNEHSA-N. The full InChI is InChI=1S/C23H34FNO6/c1-4-5-11-27-14-17(24)15-28-19-12-18(20-21(19)31-23(2,3)30-20)25-22(26)29-13-16-9-7-6-8-10-16/h6-10,17-21H,4-5,11-15H2,1-3H3,(H,25,26)/t17?,18-,19+,20+,21?/m1/s1.
What are the key properties of benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate has a molecular weight of 439.52 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 71264562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).