tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate

C25H33FN4O8 — CID 110154110

IUPACtert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H33FN4O8/c1-25(2,3)38-24(36)27-10-5-11-37-15-7-4-6-14(12-15)21(33)28-17-8-9-18(20(32)19(17)31)30-13-16(26)22(34)29-23(30)35/h4,6-7,12-13,17-20,31-32H,5,8-11H2,1-3H3,(H,27,36)(H,28,33)(H,29,34,35)/t17-,18-,19-,20-/m1/s1
InChIKeyGXUFXVDSIHWCCQ-UAFMIMERSA-N
MW536.56 g/mol
LogP0.82
Rot. Bonds8

About tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 110154110) has the molecular formula C25H33FN4O8 and a molecular weight of 536.56 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
PubChem CID110154110
Molecular FormulaC25H33FN4O8
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Nametert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H33FN4O8/c1-25(2,3)38-24(36)27-10-5-11-37-15-7-4-6-14(12-15)21(33)28-17-8-9-18(20(32)19(17)31)30-13-16(26)22(34)29-23(30)35/h4,6-7,12-13,17-20,31-32H,5,8-11H2,1-3H3,(H,27,36)(H,28,33)(H,29,34,35)/t17-,18-,19-,20-/m1/s1
InChIKeyGXUFXVDSIHWCCQ-UAFMIMERSA-N
XLogP0.82
TPSA171.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
CID 110154070
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-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate
CID 110153998
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-3-[2-(methylamino)ethoxy]benzamide
CID 110145684
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
3-(3-methoxypropoxy)-N-piperidin-4-ylbenzamide
CID 119386846
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
3-(3-methoxypropoxy)-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120555078
tert-butyl N-[3-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]carbamate
CID 24533397
N-(3-hydroxycyclobutyl)-3-(2-methoxyethoxy)benzamide
CID 126818884
3-(2-aminoethoxy)-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide
CID 119070601

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate (CID 110154110) is tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate?
The InChIKey is GXUFXVDSIHWCCQ-UAFMIMERSA-N. The full InChI is InChI=1S/C25H33FN4O8/c1-25(2,3)38-24(36)27-10-5-11-37-15-7-4-6-14(12-15)21(33)28-17-8-9-18(20(32)19(17)31)30-13-16(26)22(34)29-23(30)35/h4,6-7,12-13,17-20,31-32H,5,8-11H2,1-3H3,(H,27,36)(H,28,33)(H,29,34,35)/t17-,18-,19-,20-/m1/s1.
What are the key properties of tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 536.56 g/mol, XLogP of 0.82, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 110154110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).