tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

C22H28ClN5O4 — CID 157299780

IUPACtert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCNC1.N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O
InChIInChI=1S/C12H8ClN3O2.C10H20N2O2/c13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h1-5H,7H2,(H,15,17,18);8,11H,4-7H2,1-3H3,(H,12,13)/t;8-/m.1/s1
InChIKeyBBTNVSBMFDPDRM-NIFFTEIASA-N
MW461.95 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 157299780) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Nametert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID157299780
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Nametert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCNC1.N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O
InChIInChI=1S/C12H8ClN3O2.C10H20N2O2/c13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h1-5H,7H2,(H,15,17,18);8,11H,4-7H2,1-3H3,(H,12,13)/t;8-/m.1/s1
InChIKeyBBTNVSBMFDPDRM-NIFFTEIASA-N
XLogP2.37
TPSA129.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 89179023
tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 123749318
tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 70975416
tert-butyl N-[(3S)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 162570347
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate
CID 143310372
tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid
CID 159864662
tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
CID 157216314
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 161330062
6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;(3R)-piperidin-3-amine;dihydrochloride
CID 162138092
6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;methane;(3R)-piperidin-3-amine;dihydrochloride
CID 158537599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (CID 157299780) is tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is CC(C)(C)OC(=O)N[C@@H]1CCCNC1.N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O.
What is the InChIKey of tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is BBTNVSBMFDPDRM-NIFFTEIASA-N. The full InChI is InChI=1S/C12H8ClN3O2.C10H20N2O2/c13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h1-5H,7H2,(H,15,17,18);8,11H,4-7H2,1-3H3,(H,12,13)/t;8-/m.1/s1.
What are the key properties of tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 461.95 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 157299780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).