5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid

C21H30ClN3O7 — CID 110154160

IUPAC5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(Cl)c(=O)[nH]c1=O)CO2
InChIInChI=1S/C21H30ClN3O7/c1-19(2,9-16(27)28)8-15(26)24-6-4-21(5-7-24)12-20(3,31)14(11-32-21)25-10-13(22)17(29)23-18(25)30/h10,14,31H,4-9,11-12H2,1-3H3,(H,27,28)(H,23,29,30)/t14-,20-/m0/s1
InChIKeyUVZNJNBEAKYCGP-XOBRGWDASA-N
MW471.94 g/mol
LogP1.15
Rot. Bonds5

About 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110154160) has the molecular formula C21H30ClN3O7 and a molecular weight of 471.94 g/mol. Its IUPAC name is 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110154160
Molecular FormulaC21H30ClN3O7
Molecular Weight471.94 g/mol
Exact Mass471.18
IUPAC Name5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(Cl)c(=O)[nH]c1=O)CO2
InChIInChI=1S/C21H30ClN3O7/c1-19(2,9-16(27)28)8-15(26)24-6-4-21(5-7-24)12-20(3,31)14(11-32-21)25-10-13(22)17(29)23-18(25)30/h10,14,31H,4-9,11-12H2,1-3H3,(H,27,28)(H,23,29,30)/t14-,20-/m0/s1
InChIKeyUVZNJNBEAKYCGP-XOBRGWDASA-N
XLogP1.15
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 110154160) is 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(Cl)c(=O)[nH]c1=O)CO2.
What is the InChIKey of 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UVZNJNBEAKYCGP-XOBRGWDASA-N. The full InChI is InChI=1S/C21H30ClN3O7/c1-19(2,9-16(27)28)8-15(26)24-6-4-21(5-7-24)12-20(3,31)14(11-32-21)25-10-13(22)17(29)23-18(25)30/h10,14,31H,4-9,11-12H2,1-3H3,(H,27,28)(H,23,29,30)/t14-,20-/m0/s1.
What are the key properties of 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 471.94 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110154160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).