[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate

C17H23ClN2O4 — CID 167015590

IUPAC[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate
SMILESC=C[C@H](OC(=O)CC)[C@H](NC(=O)OC(C)(C)C)c1cc(Cl)ccn1
InChIInChI=1S/C17H23ClN2O4/c1-6-13(23-14(21)7-2)15(12-10-11(18)8-9-19-12)20-16(22)24-17(3,4)5/h6,8-10,13,15H,1,7H2,2-5H3,(H,20,22)/t13-,15+/m0/s1
InChIKeyPVCSYOYHDRKFEH-DZGCQCFKSA-N
MW354.83 g/mol
LogP3.81
Rot. Bonds6

About [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate

[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate (PubChem CID 167015590) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate
PubChem CID167015590
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate
SMILESC=C[C@H](OC(=O)CC)[C@H](NC(=O)OC(C)(C)C)c1cc(Cl)ccn1
InChIInChI=1S/C17H23ClN2O4/c1-6-13(23-14(21)7-2)15(12-10-11(18)8-9-19-12)20-16(22)24-17(3,4)5/h6,8-10,13,15H,1,7H2,2-5H3,(H,20,22)/t13-,15+/m0/s1
InChIKeyPVCSYOYHDRKFEH-DZGCQCFKSA-N
XLogP3.81
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate with MolForge

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Launch Full Analysis

Related Compounds

6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175599070
(2R)-6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 163255711
[[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium
CID 174001652
tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate
CID 167386492
tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate
CID 161046296
tert-butyl N-[4-(4-chloro-2-methylphenyl)-3-ethenyl-2-pyridinyl]carbamate
CID 122696483
tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate
CID 59278290
tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
CID 140649396
methyl 3-(4-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171863547
tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate
CID 165340535
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
[(1R)-1-(4-chloro-2-pyridinyl)ethyl] acetate
CID 101372660

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate?
The IUPAC name of [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate (CID 167015590) is [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate.
What is the SMILES notation for [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate?
The canonical SMILES for [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate is C=C[C@H](OC(=O)CC)[C@H](NC(=O)OC(C)(C)C)c1cc(Cl)ccn1.
What is the InChIKey of [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate?
The InChIKey is PVCSYOYHDRKFEH-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-6-13(23-14(21)7-2)15(12-10-11(18)8-9-19-12)20-16(22)24-17(3,4)5/h6,8-10,13,15H,1,7H2,2-5H3,(H,20,22)/t13-,15+/m0/s1.
What are the key properties of [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate?
[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate has a molecular weight of 354.83 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate is sourced from PubChem (CID 167015590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).