4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C21H33ClN4O6 — CID 142833646

IUPAC4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.O=c1cc(Cl)nc[nH]1
InChIInChI=1S/C17H30N2O5.C4H3ClN2O/c1-16(2,3)12(18-15(22)24-17(4,5)6)13(20)19-10-8-9-11(19)14(21)23-7;5-3-1-4(8)7-2-6-3/h11-12H,8-10H2,1-7H3,(H,18,22);1-2H,(H,6,7,8)/t11?,12-;/m1./s1
InChIKeyHHTPAGFZUWWAGJ-ALGPSANZSA-N
MW472.97 g/mol
LogP2.51
Rot. Bonds3

About 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 142833646) has the molecular formula C21H33ClN4O6 and a molecular weight of 472.97 g/mol. Its IUPAC name is 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID142833646
Molecular FormulaC21H33ClN4O6
Molecular Weight472.97 g/mol
Exact Mass472.21
IUPAC Name4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.O=c1cc(Cl)nc[nH]1
InChIInChI=1S/C17H30N2O5.C4H3ClN2O/c1-16(2,3)12(18-15(22)24-17(4,5)6)13(20)19-10-8-9-11(19)14(21)23-7;5-3-1-4(8)7-2-6-3/h11-12H,8-10H2,1-7H3,(H,18,22);1-2H,(H,6,7,8)/t11?,12-;/m1./s1
InChIKeyHHTPAGFZUWWAGJ-ALGPSANZSA-N
XLogP2.51
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
[3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 166173442
methyl (2S)-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 175132001
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
tert-butyl N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;dichloromethane
CID 158953740
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 142833646) is 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.O=c1cc(Cl)nc[nH]1.
What is the InChIKey of 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HHTPAGFZUWWAGJ-ALGPSANZSA-N. The full InChI is InChI=1S/C17H30N2O5.C4H3ClN2O/c1-16(2,3)12(18-15(22)24-17(4,5)6)13(20)19-10-8-9-11(19)14(21)23-7;5-3-1-4(8)7-2-6-3/h11-12H,8-10H2,1-7H3,(H,18,22);1-2H,(H,6,7,8)/t11?,12-;/m1./s1.
What are the key properties of 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrimidin-6-one;methyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142833646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).