[1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid

C24H36N2O6 — CID 135375410

IUPAC[1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid
SMILESCC(C)CC(NC(=O)O)[C@]1(Cc2cc(OC3CCC(C)CC3)ccn2)OC(C)(C)OC1=O
InChIInChI=1S/C24H36N2O6/c1-15(2)12-20(26-22(28)29)24(21(27)31-23(4,5)32-24)14-17-13-19(10-11-25-17)30-18-8-6-16(3)7-9-18/h10-11,13,15-16,18,20,26H,6-9,12,14H2,1-5H3,(H,28,29)/t16?,18?,20?,24-/m0/s1
InChIKeySWXHVUVBPPYLAJ-NPBYHZGOSA-N
MW448.56 g/mol
LogP4.31
Rot. Bonds8

About [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid

[1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid (PubChem CID 135375410) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid.

Molecular Properties

Compound Name[1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid
PubChem CID135375410
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name[1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid
SMILESCC(C)CC(NC(=O)O)[C@]1(Cc2cc(OC3CCC(C)CC3)ccn2)OC(C)(C)OC1=O
InChIInChI=1S/C24H36N2O6/c1-15(2)12-20(26-22(28)29)24(21(27)31-23(4,5)32-24)14-17-13-19(10-11-25-17)30-18-8-6-16(3)7-9-18/h10-11,13,15-16,18,20,26H,6-9,12,14H2,1-5H3,(H,28,29)/t16?,18?,20?,24-/m0/s1
InChIKeySWXHVUVBPPYLAJ-NPBYHZGOSA-N
XLogP4.31
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid?
The IUPAC name of [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid (CID 135375410) is [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid.
What is the SMILES notation for [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid?
The canonical SMILES for [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid is CC(C)CC(NC(=O)O)[C@]1(Cc2cc(OC3CCC(C)CC3)ccn2)OC(C)(C)OC1=O.
What is the InChIKey of [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid?
The InChIKey is SWXHVUVBPPYLAJ-NPBYHZGOSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-15(2)12-20(26-22(28)29)24(21(27)31-23(4,5)32-24)14-17-13-19(10-11-25-17)30-18-8-6-16(3)7-9-18/h10-11,13,15-16,18,20,26H,6-9,12,14H2,1-5H3,(H,28,29)/t16?,18?,20?,24-/m0/s1.
What are the key properties of [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid?
[1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid has a molecular weight of 448.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4S)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-methylbutyl]carbamic acid is sourced from PubChem (CID 135375410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).