(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C18H25ClN4O4 — CID 155229965

IUPAC(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCN(c1nc(Cl)cc(O[C@@H]2CCOC2)n1)C1C[C@H]2CCC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C18H25ClN4O4/c1-22(13-7-11-3-2-4-12(8-13)23(11)18(24)25)17-20-15(19)9-16(21-17)27-14-5-6-26-10-14/h9,11-14H,2-8,10H2,1H3,(H,24,25)/t11-,12+,13?,14-/m1/s1
InChIKeyMRBNRGUKDKNHSL-QNMSZWNNSA-N
MW396.88 g/mol
LogP2.80
Rot. Bonds4

About (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 155229965) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID155229965
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Name(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCN(c1nc(Cl)cc(O[C@@H]2CCOC2)n1)C1C[C@H]2CCC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C18H25ClN4O4/c1-22(13-7-11-3-2-4-12(8-13)23(11)18(24)25)17-20-15(19)9-16(21-17)27-14-5-6-26-10-14/h9,11-14H,2-8,10H2,1H3,(H,24,25)/t11-,12+,13?,14-/m1/s1
InChIKeyMRBNRGUKDKNHSL-QNMSZWNNSA-N
XLogP2.80
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 155229965) is (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is CN(c1nc(Cl)cc(O[C@@H]2CCOC2)n1)C1C[C@H]2CCC[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is MRBNRGUKDKNHSL-QNMSZWNNSA-N. The full InChI is InChI=1S/C18H25ClN4O4/c1-22(13-7-11-3-2-4-12(8-13)23(11)18(24)25)17-20-15(19)9-16(21-17)27-14-5-6-26-10-14/h9,11-14H,2-8,10H2,1H3,(H,24,25)/t11-,12+,13?,14-/m1/s1.
What are the key properties of (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 396.88 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 155229965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).