tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate

C14H21ClN2O3 — CID 106508919

IUPACtert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1ccncc1Cl
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-7-10(9-18)6-11-4-5-16-8-12(11)15/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyGWMMAZHOQFEICX-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate

tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate (PubChem CID 106508919) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
PubChem CID106508919
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Nametert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1ccncc1Cl
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-7-10(9-18)6-11-4-5-16-8-12(11)15/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyGWMMAZHOQFEICX-UHFFFAOYSA-N
XLogP2.41
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]-3-pyridin-2-ylpropanamide
CID 122158661
tert-butyl N-[(2R)-2-(hydroxymethyl)-3-(2-methylpyrazol-3-yl)propyl]carbamate
CID 99801513
tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508989
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508886
tert-butyl N-[2-[(5-ethylthiophen-2-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508909
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
CID 106508993
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
CID 107053943
tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate
CID 168922720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate (CID 106508919) is tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(CO)Cc1ccncc1Cl.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate?
The InChIKey is GWMMAZHOQFEICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-7-10(9-18)6-11-4-5-16-8-12(11)15/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate has a molecular weight of 300.79 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 106508919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).