5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid

C14H19ClN2O5 — CID 175531121

IUPAC5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid
SMILESCC(Cn1cc(C(=O)O)cc(Cl)c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClN2O5/c1-8(16-13(21)22-14(2,3)4)6-17-7-9(12(19)20)5-10(15)11(17)18/h5,7-8H,6H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyDIUDOQDYWQFCQR-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.11
Rot. Bonds4

About 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid

5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 175531121) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid
PubChem CID175531121
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Name5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid
SMILESCC(Cn1cc(C(=O)O)cc(Cl)c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClN2O5/c1-8(16-13(21)22-14(2,3)4)6-17-7-9(12(19)20)5-10(15)11(17)18/h5,7-8H,6H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyDIUDOQDYWQFCQR-UHFFFAOYSA-N
XLogP2.11
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
CID 175390386
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylate
CID 167472218
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
CID 175531214
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate
CID 167442348
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-4-carboxylate
CID 167225515
tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
CID 133059977
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
tert-butyl N-[(2S)-1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 54119275
tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 22612704
tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid (CID 175531121) is 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid is CC(Cn1cc(C(=O)O)cc(Cl)c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is DIUDOQDYWQFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5/c1-8(16-13(21)22-14(2,3)4)6-17-7-9(12(19)20)5-10(15)11(17)18/h5,7-8H,6H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid?
5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 330.77 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 175531121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).