tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate

C20H24ClN3O3 — CID 118346067

IUPACtert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate
SMILESC[C@H](N)/C=C/c1ccc(Oc2ccc(NC(=O)OC(C)(C)C)cc2Cl)nc1
InChIInChI=1S/C20H24ClN3O3/c1-13(22)5-6-14-7-10-18(23-12-14)26-17-9-8-15(11-16(17)21)24-19(25)27-20(2,3)4/h5-13H,22H2,1-4H3,(H,24,25)/b6-5+/t13-/m0/s1
InChIKeyNGZFCZCXPAUUPF-GFUIURDCSA-N
MW389.88 g/mol
LogP5.23
Rot. Bonds5

About tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate

tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate (PubChem CID 118346067) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate
PubChem CID118346067
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Nametert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate
SMILESC[C@H](N)/C=C/c1ccc(Oc2ccc(NC(=O)OC(C)(C)C)cc2Cl)nc1
InChIInChI=1S/C20H24ClN3O3/c1-13(22)5-6-14-7-10-18(23-12-14)26-17-9-8-15(11-16(17)21)24-19(25)27-20(2,3)4/h5-13H,22H2,1-4H3,(H,24,25)/b6-5+/t13-/m0/s1
InChIKeyNGZFCZCXPAUUPF-GFUIURDCSA-N
XLogP5.23
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate with MolForge

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Related Compounds

N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
CID 118345291
tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate
CID 144549733
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
N-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enyl]acetamide
CID 123137188
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
(E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 158182135
ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate
CID 159081663
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426
(E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one
CID 157334794
tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987219
(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633344
(E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 158997888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate (CID 118346067) is tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate is C[C@H](N)/C=C/c1ccc(Oc2ccc(NC(=O)OC(C)(C)C)cc2Cl)nc1.
What is the InChIKey of tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate?
The InChIKey is NGZFCZCXPAUUPF-GFUIURDCSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-13(22)5-6-14-7-10-18(23-12-14)26-17-9-8-15(11-16(17)21)24-19(25)27-20(2,3)4/h5-13H,22H2,1-4H3,(H,24,25)/b6-5+/t13-/m0/s1.
What are the key properties of tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate?
tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate has a molecular weight of 389.88 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate is sourced from PubChem (CID 118346067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).