tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid

C16H17Cl2N3O4 — CID 157333332

IUPACtert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccn1.O=C(O)c1cc(Cl)ccn1
InChIInChI=1S/C10H13ClN2O2.C6H4ClNO2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8;7-4-1-2-8-5(3-4)6(9)10/h4-6H,1-3H3,(H,12,13,14);1-3H,(H,9,10)
InChIKeyBFNWDLQXUIAXNN-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid

tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid (PubChem CID 157333332) has the molecular formula C16H17Cl2N3O4 and a molecular weight of 386.24 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid
PubChem CID157333332
Molecular FormulaC16H17Cl2N3O4
Molecular Weight386.24 g/mol
Exact Mass385.06
IUPAC Nametert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccn1.O=C(O)c1cc(Cl)ccn1
InChIInChI=1S/C10H13ClN2O2.C6H4ClNO2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8;7-4-1-2-8-5(3-4)6(9)10/h4-6H,1-3H3,(H,12,13,14);1-3H,(H,9,10)
InChIKeyBFNWDLQXUIAXNN-UHFFFAOYSA-N
XLogP4.52
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(5-Chloropyridin-2-yl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 7351803
2-[3-Chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid;2-(1,1-difluoroethyl)pyridine
CID 69990856
6-[(5-Fluoropyridine-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 104638256
N-[6-[(4S,6S)-2-amino-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-3,5-dichloropyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 117644936
tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid
CID 159176149
3-N-decyl-2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine;3,6-dichloropyridine-2-carboxylic acid
CID 159178200
3-Chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxylic acid
CID 82794544
6-[(2-Chloro-5-fluoropyridine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 108084969
Ethyl 6-{[(5-chloro-2-pyridyl)amino]carbonyl}-2-pyridinecarboxylate
CID 3928568
6-[(4-Chloropyridine-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 63641665
6-[(5-Chloropyridine-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 64395809
6-[(4-Chloro-pyridine-2-carbonyl)-amino]-pyridine-2-carboxylic acid methyl ester
CID 66848725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid?
The IUPAC name of tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid (CID 157333332) is tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1cc(Cl)ccn1.O=C(O)c1cc(Cl)ccn1.
What is the InChIKey of tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid?
The InChIKey is BFNWDLQXUIAXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2.C6H4ClNO2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8;7-4-1-2-8-5(3-4)6(9)10/h4-6H,1-3H3,(H,12,13,14);1-3H,(H,9,10).
What are the key properties of tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid?
tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid has a molecular weight of 386.24 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 157333332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).