tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate

C16H25N3O6 — CID 110145260

IUPACtert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate
SMILESCc1cn([C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C16H25N3O6/c1-8-7-19(14(23)18-13(8)22)10-6-5-9(11(20)12(10)21)17-15(24)25-16(2,3)4/h7,9-12,20-21H,5-6H2,1-4H3,(H,17,24)(H,18,22,23)/t9-,10-,11-,12-/m1/s1
InChIKeyRSVZXSWNXAPBHT-DDHJBXDOSA-N
MW355.39 g/mol
LogP-0.20
Rot. Bonds2

About tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate

tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate (PubChem CID 110145260) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate
PubChem CID110145260
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Nametert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate
SMILESCc1cn([C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C16H25N3O6/c1-8-7-19(14(23)18-13(8)22)10-6-5-9(11(20)12(10)21)17-15(24)25-16(2,3)4/h7,9-12,20-21H,5-6H2,1-4H3,(H,17,24)(H,18,22,23)/t9-,10-,11-,12-/m1/s1
InChIKeyRSVZXSWNXAPBHT-DDHJBXDOSA-N
XLogP-0.20
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate (CID 110145260) is tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate is Cc1cn([C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate?
The InChIKey is RSVZXSWNXAPBHT-DDHJBXDOSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-8-7-19(14(23)18-13(8)22)10-6-5-9(11(20)12(10)21)17-15(24)25-16(2,3)4/h7,9-12,20-21H,5-6H2,1-4H3,(H,17,24)(H,18,22,23)/t9-,10-,11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate?
tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate has a molecular weight of 355.39 g/mol, XLogP of -0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 110145260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).