tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate

C18H27FN4O7 — CID 110153997

IUPACtert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27FN4O7/c1-18(2,3)30-17(29)20-7-6-12(24)21-10-4-5-11(14(26)13(10)25)23-8-9(19)15(27)22-16(23)28/h8,10-11,13-14,25-26H,4-7H2,1-3H3,(H,20,29)(H,21,24)(H,22,27,28)/t10-,11-,13-,14+/m1/s1
InChIKeyXOLUTKTYKLFCAU-OXHZDVMGSA-N
MW430.43 g/mol
LogP-0.87
Rot. Bonds5

About tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate (PubChem CID 110153997) has the molecular formula C18H27FN4O7 and a molecular weight of 430.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
PubChem CID110153997
Molecular FormulaC18H27FN4O7
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Nametert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27FN4O7/c1-18(2,3)30-17(29)20-7-6-12(24)21-10-4-5-11(14(26)13(10)25)23-8-9(19)15(27)22-16(23)28/h8,10-11,13-14,25-26H,4-7H2,1-3H3,(H,20,29)(H,21,24)(H,22,27,28)/t10-,11-,13-,14+/m1/s1
InChIKeyXOLUTKTYKLFCAU-OXHZDVMGSA-N
XLogP-0.87
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

Tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-YL)-2,3-dihydroxycyclohexyl]carbamate
CID 110158122
tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate
CID 110135219
tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
CID 110135220
5-[[[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-methylamino]methyl]-1H-pyrimidine-2,4-dione
CID 110144741
tert-butyl N-[(1R,2R,3S,4R)-4-(2,4-dioxo-3H-pyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate
CID 110144851
Tert-butyl N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxo-3H-pyrimidin-1-YL)cyclohexyl]carbamate
CID 110145251
tert-butyl N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]carbamate
CID 110145260
1-[(1R,2R,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione
CID 110145350
tert-butyl N-[5-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate
CID 110154107
tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
CID 110154108
tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate
CID 110154327
1-[(1R,2S,3R,4R)-4-Amino-2,3-dihydroxycyclohexyl]-5-methyl-3H-pyrimidine-2,4-dione
CID 110158163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate (CID 110153997) is tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The InChIKey is XOLUTKTYKLFCAU-OXHZDVMGSA-N. The full InChI is InChI=1S/C18H27FN4O7/c1-18(2,3)30-17(29)20-7-6-12(24)21-10-4-5-11(14(26)13(10)25)23-8-9(19)15(27)22-16(23)28/h8,10-11,13-14,25-26H,4-7H2,1-3H3,(H,20,29)(H,21,24)(H,22,27,28)/t10-,11-,13-,14+/m1/s1.
What are the key properties of tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate has a molecular weight of 430.43 g/mol, XLogP of -0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 110153997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).