methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate

C20H23ClN2O4 — CID 122650663

IUPACmethyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClN2O4/c1-20(2,3)27-19(25)23-16(10-13-8-6-5-7-9-13)17-15(18(24)26-4)11-14(21)12-22-17/h5-9,11-12,16H,10H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyOWUHOGNXFMXVHR-INIZCTEOSA-N
MW390.87 g/mol
LogP4.33
Rot. Bonds5

About methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate

methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate (PubChem CID 122650663) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
PubChem CID122650663
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namemethyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClN2O4/c1-20(2,3)27-19(25)23-16(10-13-8-6-5-7-9-13)17-15(18(24)26-4)11-14(21)12-22-17/h5-9,11-12,16H,10H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyOWUHOGNXFMXVHR-INIZCTEOSA-N
XLogP4.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 121290621
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
CID 91758250
tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
CID 10091617
tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
CID 77201543
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
CID 126642031
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543645
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate (CID 122650663) is methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate is COC(=O)c1cc(Cl)cnc1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate?
The InChIKey is OWUHOGNXFMXVHR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-20(2,3)27-19(25)23-16(10-13-8-6-5-7-9-13)17-15(18(24)26-4)11-14(21)12-22-17/h5-9,11-12,16H,10H2,1-4H3,(H,23,25)/t16-/m0/s1.
What are the key properties of methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate?
methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate is sourced from PubChem (CID 122650663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).