tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate

C20H22ClN3O2 — CID 178024380

IUPACtert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC#Cc1cnc(N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H22ClN3O2/c1-20(2,3)26-19(25)24-17(15-9-5-4-6-10-15)11-7-8-14-12-16(21)18(22)23-13-14/h4-6,9-10,12-13,17H,11H2,1-3H3,(H2,22,23)(H,24,25)/t17-/m1/s1
InChIKeyDZPKYOWRCMKCOH-QGZVFWFLSA-N
MW371.87 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate

tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate (PubChem CID 178024380) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate
PubChem CID178024380
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Nametert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC#Cc1cnc(N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H22ClN3O2/c1-20(2,3)26-19(25)24-17(15-9-5-4-6-10-15)11-7-8-14-12-16(21)18(22)23-13-14/h4-6,9-10,12-13,17H,11H2,1-3H3,(H2,22,23)(H,24,25)/t17-/m1/s1
InChIKeyDZPKYOWRCMKCOH-QGZVFWFLSA-N
XLogP4.32
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate
CID 177457651
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid
CID 10785112
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
CID 138963266
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
CID 178023696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate (CID 178024380) is tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate is CC(C)(C)OC(=O)N[C@H](CC#Cc1cnc(N)c(Cl)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate?
The InChIKey is DZPKYOWRCMKCOH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-20(2,3)26-19(25)24-17(15-9-5-4-6-10-15)11-7-8-14-12-16(21)18(22)23-13-14/h4-6,9-10,12-13,17H,11H2,1-3H3,(H2,22,23)(H,24,25)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate?
tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate has a molecular weight of 371.87 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate is sourced from PubChem (CID 178024380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).