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

C16H21NO5 — CID 21035776

IUPACbenzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate
SMILESCC1(C)OC2C(O)CC(NC(=O)OCc3ccccc3)C2O1
InChIInChI=1S/C16H21NO5/c1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)
InChIKeyVPICQZQITAJOQA-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.57
Rot. Bonds3

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

benzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate (PubChem CID 21035776) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate
PubChem CID21035776
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebenzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate
SMILESCC1(C)OC2C(O)CC(NC(=O)OCc3ccccc3)C2O1
InChIInChI=1S/C16H21NO5/c1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)
InChIKeyVPICQZQITAJOQA-UHFFFAOYSA-N
XLogP1.57
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(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-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate (CID 21035776) is benzyl N-(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-(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-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate is CC1(C)OC2C(O)CC(NC(=O)OCc3ccccc3)C2O1.
What is the InChIKey of benzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate?
The InChIKey is VPICQZQITAJOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h3-7,11-14,18H,8-9H2,1-2H3,(H,17,19).
What are the key properties of benzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate?
benzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate has a molecular weight of 307.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)carbamate is sourced from PubChem (CID 21035776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).