tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate

C14H19ClN2O3 — CID 118072382

IUPACtert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Cl)cc1C(O)C1CC1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)17-10-7-16-11(15)6-9(10)12(18)8-4-5-8/h6-8,12,18H,4-5H2,1-3H3,(H,17,19)
InChIKeyJNFKEHYZJAAVBT-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate

tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate (PubChem CID 118072382) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
PubChem CID118072382
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Nametert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Cl)cc1C(O)C1CC1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)17-10-7-16-11(15)6-9(10)12(18)8-4-5-8/h6-8,12,18H,4-5H2,1-3H3,(H,17,19)
InChIKeyJNFKEHYZJAAVBT-UHFFFAOYSA-N
XLogP3.53
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamic acid
CID 118063662
tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate
CID 159317844
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-[5-(1-cyclopropylethoxy)-2-fluoro-4-pyridinyl]carbamate
CID 170730393
tert-butyl N-(7-cyclopropyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)carbamate
CID 155375435
tert-butyl N-[4-methoxy-6-(methylcarbamoyl)-3-pyridinyl]carbamate
CID 178125649
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 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl N-(2-bromo-5-hydroxy-4-pyridinyl)carbamate
CID 155702377
CID 89120768
CID 89120768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate (CID 118072382) is tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnc(Cl)cc1C(O)C1CC1.
What is the InChIKey of tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate?
The InChIKey is JNFKEHYZJAAVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)17-10-7-16-11(15)6-9(10)12(18)8-4-5-8/h6-8,12,18H,4-5H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate?
tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate has a molecular weight of 298.77 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 118072382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).