tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate

C25H34N4O7 — CID 118049619

IUPACtert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCOc1ccc(CN2OC(n3ccc(NC(=O)OC(C)(C)C)nc3=O)CC2C2COC(C)(C)O2)cc1
InChIInChI=1S/C25H34N4O7/c1-24(2,3)35-23(31)27-20-11-12-28(22(30)26-20)21-13-18(19-15-33-25(4,5)34-19)29(36-21)14-16-7-9-17(32-6)10-8-16/h7-12,18-19,21H,13-15H2,1-6H3,(H,26,27,30,31)
InChIKeyKWYWBLOYQUCIOG-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate

tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 118049619) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID118049619
Molecular FormulaC25H34N4O7
Molecular Weight502.57 g/mol
Exact Mass502.24
IUPAC Nametert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCOc1ccc(CN2OC(n3ccc(NC(=O)OC(C)(C)C)nc3=O)CC2C2COC(C)(C)O2)cc1
InChIInChI=1S/C25H34N4O7/c1-24(2,3)35-23(31)27-20-11-12-28(22(30)26-20)21-13-18(19-15-33-25(4,5)34-19)29(36-21)14-16-7-9-17(32-6)10-8-16/h7-12,18-19,21H,13-15H2,1-6H3,(H,26,27,30,31)
InChIKeyKWYWBLOYQUCIOG-UHFFFAOYSA-N
XLogP3.46
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-[(3S,5R)-2-benzyl-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 24851034
benzyl N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10484528
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 10897300
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate
CID 11383360
tert-butyl N-[1-[[5-(4-acetamido-2-oxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 24867922
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
(4-methoxyphenyl)methyl N-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 56948995
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate (CID 118049619) is tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate is COc1ccc(CN2OC(n3ccc(NC(=O)OC(C)(C)C)nc3=O)CC2C2COC(C)(C)O2)cc1.
What is the InChIKey of tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is KWYWBLOYQUCIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7/c1-24(2,3)35-23(31)27-20-11-12-28(22(30)26-20)21-13-18(19-15-33-25(4,5)34-19)29(36-21)14-16-7-9-17(32-6)10-8-16/h7-12,18-19,21H,13-15H2,1-6H3,(H,26,27,30,31).
What are the key properties of tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate?
tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4-methoxyphenyl)methyl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 118049619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).