(6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid

C13H18ClN3O4 — CID 155123944

IUPAC(6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC[C@H]1Cc2noc(NC(=O)CCCCCl)c2CN1C(=O)O
InChIInChI=1S/C13H18ClN3O4/c1-8-6-10-9(7-17(8)13(19)20)12(21-16-10)15-11(18)4-2-3-5-14/h8H,2-7H2,1H3,(H,15,18)(H,19,20)/t8-/m0/s1
InChIKeySGSVMLPXDCNCGD-QMMMGPOBSA-N
MW315.76 g/mol
LogP2.45
Rot. Bonds5

About (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid

(6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155123944) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155123944
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name(6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC[C@H]1Cc2noc(NC(=O)CCCCCl)c2CN1C(=O)O
InChIInChI=1S/C13H18ClN3O4/c1-8-6-10-9(7-17(8)13(19)20)12(21-16-10)15-11(18)4-2-3-5-14/h8H,2-7H2,1H3,(H,15,18)(H,19,20)/t8-/m0/s1
InChIKeySGSVMLPXDCNCGD-QMMMGPOBSA-N
XLogP2.45
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid
CID 155124033
6-chloro-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 2777055
N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]propanamide
CID 42279932
2-chloro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetamide
CID 139801659
N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-2-phenylacetamide
CID 35343063
5-chloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)pentanamide
CID 43347022
5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide
CID 54867107
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
5-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]pentanamide
CID 43346973
(6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 155131327
5-chloro-N-(1H-1,2,4-triazol-5-yl)pentanamide
CID 63665630
5-chloro-N-(2-piperidin-1-ylphenyl)pentanamide
CID 43167914

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid (CID 155123944) is (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid is C[C@H]1Cc2noc(NC(=O)CCCCCl)c2CN1C(=O)O.
What is the InChIKey of (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is SGSVMLPXDCNCGD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-8-6-10-9(7-17(8)13(19)20)12(21-16-10)15-11(18)4-2-3-5-14/h8H,2-7H2,1H3,(H,15,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid?
(6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(5-chloropentanoylamino)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155123944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).