tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate

C26H36Cl2N4O6 — CID 159317844

IUPACtert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate
SMILESCCC(=O)c1cc(Cl)ncc1NC(=O)OC(C)(C)C.CCC(O)c1cc(Cl)ncc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19ClN2O3.C13H17ClN2O3/c2*1-5-10(17)8-6-11(14)15-7-9(8)16-12(18)19-13(2,3)4/h6-7,10,17H,5H2,1-4H3,(H,16,18);6-7H,5H2,1-4H3,(H,16,18)
InChIKeyLDJINICPWMEFSQ-UHFFFAOYSA-N
MW571.50 g/mol
LogP7.20
Rot. Bonds6

About tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate

tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate (PubChem CID 159317844) has the molecular formula C26H36Cl2N4O6 and a molecular weight of 571.50 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate
PubChem CID159317844
Molecular FormulaC26H36Cl2N4O6
Molecular Weight571.50 g/mol
Exact Mass570.20
IUPAC Nametert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate
SMILESCCC(=O)c1cc(Cl)ncc1NC(=O)OC(C)(C)C.CCC(O)c1cc(Cl)ncc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19ClN2O3.C13H17ClN2O3/c2*1-5-10(17)8-6-11(14)15-7-9(8)16-12(18)19-13(2,3)4/h6-7,10,17H,5H2,1-4H3,(H,16,18);6-7H,5H2,1-4H3,(H,16,18)
InChIKeyLDJINICPWMEFSQ-UHFFFAOYSA-N
XLogP7.20
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
CID 118072382
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one
CID 170702285
4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate
CID 159152951
tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(4-butan-2-ylthiophen-3-yl)carbamate
CID 114749404
tert-butyl N-[6-bromo-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 133056033
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
ethyl 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 58563500
methyl 6-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142743369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate (CID 159317844) is tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate is CCC(=O)c1cc(Cl)ncc1NC(=O)OC(C)(C)C.CCC(O)c1cc(Cl)ncc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate?
The InChIKey is LDJINICPWMEFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3.C13H17ClN2O3/c2*1-5-10(17)8-6-11(14)15-7-9(8)16-12(18)19-13(2,3)4/h6-7,10,17H,5H2,1-4H3,(H,16,18);6-7H,5H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate?
tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate has a molecular weight of 571.50 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate is sourced from PubChem (CID 159317844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).